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

C87H93I5N5O31S5-5 — CID 158465443

IUPAC2-[[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
SMILESO=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCC1.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)NCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C20H22INO7S.C20H24INO6S.C16H20INO6S.C16H14INO6S.C15H18INO6S/c21-14-1-2-15(18(24)22-3-4-30(26,27)28)16(7-14)29-19(25)20-8-11-5-12(9-20)17(23)13(6-11)10-20;21-15-1-2-16(18(23)22-3-4-29(25,26)27)17(8-15)28-19(24)20-9-12-5-13(10-20)7-14(6-12)11-20;2*17-12-6-7-13(15(19)18-8-9-25(21,22)23)14(10-12)24-16(20)11-4-2-1-3-5-11;16-11-5-6-12(14(18)17-7-8-24(20,21)22)13(9-11)23-15(19)10-3-1-2-4-10/h1-2,7,11-13H,3-6,8-10H2,(H,22,24)(H,26,27,28);1-2,8,12-14H,3-7,9-11H2,(H,22,23)(H,25,26,27);6-7,10-11H,1-5,8-9H2,(H,18,19)(H,21,22,23);1-7,10H,8-9H2,(H,18,19)(H,21,22,23);5-6,9-10H,1-4,7-8H2,(H,17,18)(H,20,21,22)/p-5
InChIKeyHFRSKJAOPSPZME-UHFFFAOYSA-I
MW2499.56 g/mol
LogP10.05
Rot. Bonds30

About 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

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 (PubChem CID 158465443) has the molecular formula C87H93I5N5O31S5-5 and a molecular weight of 2499.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID158465443
Molecular FormulaC87H93I5N5O31S5-5
Molecular Weight2499.56 g/mol
Exact Mass2497.97
IUPAC Name2-[[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
SMILESO=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCC1.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)NCCS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C20H22INO7S.C20H24INO6S.C16H20INO6S.C16H14INO6S.C15H18INO6S/c21-14-1-2-15(18(24)22-3-4-30(26,27)28)16(7-14)29-19(25)20-8-11-5-12(9-20)17(23)13(6-11)10-20;21-15-1-2-16(18(23)22-3-4-29(25,26)27)17(8-15)28-19(24)20-9-12-5-13(10-20)7-14(6-12)11-20;2*17-12-6-7-13(15(19)18-8-9-25(21,22)23)14(10-12)24-16(20)11-4-2-1-3-5-11;16-11-5-6-12(14(18)17-7-8-24(20,21)22)13(9-11)23-15(19)10-3-1-2-4-10/h1-2,7,11-13H,3-6,8-10H2,(H,22,24)(H,26,27,28);1-2,8,12-14H,3-7,9-11H2,(H,22,23)(H,25,26,27);6-7,10-11H,1-5,8-9H2,(H,18,19)(H,21,22,23);1-7,10H,8-9H2,(H,18,19)(H,21,22,23);5-6,9-10H,1-4,7-8H2,(H,17,18)(H,20,21,22)/p-5
InChIKeyHFRSKJAOPSPZME-UHFFFAOYSA-I
XLogP10.05
TPSA580.07 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002499.56
LogP ≤ 510.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(1H-indene-1-carbonyloxy)-4-iodobenzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(naphthalene-1-carbonyloxy)benzoyl]amino]ethanesulfonate;2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]ethanesulfonate
CID 165054576
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
3,3,3-trifluoro-2-[[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]amino]-2-(trifluoromethyl)propane-1-sulfonate
CID 156683868
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
2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 156684004
CID 167546696
CID 167546696
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 159202950
(2-chlorophenyl) adamantane-1-carboxylate
CID 584866
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
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
N-[2-(2-methylpiperidin-1-yl)sulfonylethyl]benzamide
CID 18582812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCC1.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)C1CCCCC1.O=C(Oc1cc(I)ccc1C(=O)NCCS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HFRSKJAOPSPZME-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H22INO7S.C20H24INO6S.C16H20INO6S.C16H14INO6S.C15H18INO6S/c21-14-1-2-15(18(24)22-3-4-30(26,27)28)16(7-14)29-19(25)20-8-11-5-12(9-20)17(23)13(6-11)10-20;21-15-1-2-16(18(23)22-3-4-29(25,26)27)17(8-15)28-19(24)20-9-12-5-13(10-20)7-14(6-12)11-20;2*17-12-6-7-13(15(19)18-8-9-25(21,22)23)14(10-12)24-16(20)11-4-2-1-3-5-11;16-11-5-6-12(14(18)17-7-8-24(20,21)22)13(9-11)23-15(19)10-3-1-2-4-10/h1-2,7,11-13H,3-6,8-10H2,(H,22,24)(H,26,27,28);1-2,8,12-14H,3-7,9-11H2,(H,22,23)(H,25,26,27);6-7,10-11H,1-5,8-9H2,(H,18,19)(H,21,22,23);1-7,10H,8-9H2,(H,18,19)(H,21,22,23);5-6,9-10H,1-4,7-8H2,(H,17,18)(H,20,21,22)/p-5.
What are the key properties of 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?
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 has a molecular weight of 2499.56 g/mol, XLogP of 10.05, 30 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158465443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).