2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate

C115H164N6O30S6-6 — CID 158098400

IUPAC2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate
SMILESO=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1CCCCC1.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1c2ccccc2-c2ccccc21.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1cccc2ccccc12.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C23H27NO5S.2C20H33NO5S.C20H25NO5S.C16H29NO5S.C16H23NO5S/c25-23(22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22)29-17(15-30(26,27)28)14-24-16-8-2-1-3-9-16;22-19(20-9-14-6-15(10-20)8-16(7-14)11-20)26-18(13-27(23,24)25)12-21-17-4-2-1-3-5-17;22-20(19-15-7-13-6-14(9-15)10-16(19)8-13)26-18(12-27(23,24)25)11-21-17-4-2-1-3-5-17;22-20(19-12-6-8-15-7-4-5-11-18(15)19)26-17(14-27(23,24)25)13-21-16-9-2-1-3-10-16;2*18-16(13-7-3-1-4-8-13)22-15(12-23(19,20)21)11-17-14-9-5-2-6-10-14/h4-7,10-13,16-17,22,24H,1-3,8-9,14-15H2,(H,26,27,28);14-18,21H,1-13H2,(H,23,24,25);13-19,21H,1-12H2,(H,23,24,25);4-8,11-12,16-17,21H,1-3,9-10,13-14H2,(H,23,24,25);13-15,17H,1-12H2,(H,19,20,21);1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,19,20,21)/p-6
InChIKeyFOYHQFXOADAEER-UHFFFAOYSA-H
MW2302.99 g/mol
LogP14.66
Rot. Bonds42

About 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate

2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate (PubChem CID 158098400) has the molecular formula C115H164N6O30S6-6 and a molecular weight of 2302.99 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate
PubChem CID158098400
Molecular FormulaC115H164N6O30S6-6
Molecular Weight2302.99 g/mol
Exact Mass2300.98
IUPAC Name2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate
SMILESO=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1CCCCC1.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1c2ccccc2-c2ccccc21.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1cccc2ccccc12.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C23H27NO5S.2C20H33NO5S.C20H25NO5S.C16H29NO5S.C16H23NO5S/c25-23(22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22)29-17(15-30(26,27)28)14-24-16-8-2-1-3-9-16;22-19(20-9-14-6-15(10-20)8-16(7-14)11-20)26-18(13-27(23,24)25)12-21-17-4-2-1-3-5-17;22-20(19-15-7-13-6-14(9-15)10-16(19)8-13)26-18(12-27(23,24)25)11-21-17-4-2-1-3-5-17;22-20(19-12-6-8-15-7-4-5-11-18(15)19)26-17(14-27(23,24)25)13-21-16-9-2-1-3-10-16;2*18-16(13-7-3-1-4-8-13)22-15(12-23(19,20)21)11-17-14-9-5-2-6-10-14/h4-7,10-13,16-17,22,24H,1-3,8-9,14-15H2,(H,26,27,28);14-18,21H,1-13H2,(H,23,24,25);13-19,21H,1-12H2,(H,23,24,25);4-8,11-12,16-17,21H,1-3,9-10,13-14H2,(H,23,24,25);13-15,17H,1-12H2,(H,19,20,21);1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,19,20,21)/p-6
InChIKeyFOYHQFXOADAEER-UHFFFAOYSA-H
XLogP14.66
TPSA573.18 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002302.99
LogP ≤ 514.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate with MolForge

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Related Compounds

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(9H-fluorene-9-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(1H-indene-1-carbonyloxy)-4-methylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(naphthalene-1-carbonyloxy)benzoyl]oxypropane-1-sulfonate
CID 158223403
3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate
CID 153294160
2-[2-(adamantane-1-carbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-benzoyloxy-4-methylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclohexanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(cyclopentanecarbonyloxy)-4-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(2-methylpropanoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-methyl-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxypropane-1-sulfonate
CID 162191336
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
CID 129037246
CID 167546696
CID 167546696
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-(2-benzoyloxy-4-iodobenzoyl)oxyethanesulfonate;2-[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
CID 160958725
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[(2-benzoyloxy-4-iodobenzoyl)amino]ethanesulfonate;2-[[2-(cyclohexanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[2-(cyclopentanecarbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 158465443
[4-[2-(adamantane-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;benzene;[4-(2-benzoyloxyethoxy)phenyl]-diphenylsulfanium;[4-[2-(naphthalene-1-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(naphthalene-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 158621655
2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[2-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]oxyethanesulfonate;2-[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]oxyethanesulfonate;2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxyethanesulfonate
CID 167543618

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate (CID 158098400) is 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate is O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1CCCCC1.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])C1c2ccccc2-c2ccccc21.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1cccc2ccccc12.O=C(OC(CNC1CCCCC1)CS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate?
The InChIKey is FOYHQFXOADAEER-UHFFFAOYSA-H. The full InChI is InChI=1S/C23H27NO5S.2C20H33NO5S.C20H25NO5S.C16H29NO5S.C16H23NO5S/c25-23(22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22)29-17(15-30(26,27)28)14-24-16-8-2-1-3-9-16;22-19(20-9-14-6-15(10-20)8-16(7-14)11-20)26-18(13-27(23,24)25)12-21-17-4-2-1-3-5-17;22-20(19-15-7-13-6-14(9-15)10-16(19)8-13)26-18(12-27(23,24)25)11-21-17-4-2-1-3-5-17;22-20(19-12-6-8-15-7-4-5-11-18(15)19)26-17(14-27(23,24)25)13-21-16-9-2-1-3-10-16;2*18-16(13-7-3-1-4-8-13)22-15(12-23(19,20)21)11-17-14-9-5-2-6-10-14/h4-7,10-13,16-17,22,24H,1-3,8-9,14-15H2,(H,26,27,28);14-18,21H,1-13H2,(H,23,24,25);13-19,21H,1-12H2,(H,23,24,25);4-8,11-12,16-17,21H,1-3,9-10,13-14H2,(H,23,24,25);13-15,17H,1-12H2,(H,19,20,21);1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,19,20,21)/p-6.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate?
2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate has a molecular weight of 2302.99 g/mol, XLogP of 14.66, 42 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-(adamantane-2-carbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;2-benzoyloxy-3-(cyclohexylamino)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-3-(cyclohexylamino)propane-1-sulfonate;3-(cyclohexylamino)-2-(9H-fluorene-9-carbonyloxy)propane-1-sulfonate;3-(cyclohexylamino)-2-(naphthalene-1-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 158098400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).