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

C79H74I4N4O25S4-4 — CID 165054576

IUPAC2-[[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
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)C1C=Cc2ccccc21.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H22INO7S.C20H24INO6S.C20H16INO6S.C19H16INO6S/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;21-14-8-9-17(19(23)22-10-11-29(25,26)27)18(12-14)28-20(24)16-7-3-5-13-4-1-2-6-15(13)16;20-13-6-8-16(18(22)21-9-10-28(24,25)26)17(11-13)27-19(23)15-7-5-12-3-1-2-4-14(12)15/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);1-9,12H,10-11H2,(H,22,23)(H,25,26,27);1-8,11,15H,9-10H2,(H,21,22)(H,24,25,26)/p-4
InChIKeyQEXVLXKYAWVGTE-UHFFFAOYSA-J
MW2115.35 g/mol
LogP9.78
Rot. Bonds24

About 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

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 (PubChem CID 165054576) has the molecular formula C79H74I4N4O25S4-4 and a molecular weight of 2115.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID165054576
Molecular FormulaC79H74I4N4O25S4-4
Molecular Weight2115.35 g/mol
Exact Mass2113.97
IUPAC Name2-[[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
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)C1C=Cc2ccccc21.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C20H22INO7S.C20H24INO6S.C20H16INO6S.C19H16INO6S/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;21-14-8-9-17(19(23)22-10-11-29(25,26)27)18(12-14)28-20(24)16-7-3-5-13-4-1-2-6-15(13)16;20-13-6-8-16(18(22)21-9-10-28(24,25)26)17(11-13)27-19(23)15-7-5-12-3-1-2-4-14(12)15/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);1-9,12H,10-11H2,(H,22,23)(H,25,26,27);1-8,11,15H,9-10H2,(H,21,22)(H,24,25,26)/p-4
InChIKeyQEXVLXKYAWVGTE-UHFFFAOYSA-J
XLogP9.78
TPSA467.47 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002115.35
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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-(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 with MolForge

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Related Compounds

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-(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
CID 167546696
CID 167546696
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-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
CID 167537522
CID 167537522
2-[[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]amino]-3,3,3-trifluoropropane-1-sulfonic acid
CID 159202950
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
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
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]naphthalene-1-carboxamide
CID 108539739
3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
CID 161184650
2-[(2-benzoyloxy-4-iodobenzoyl)amino]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 156684004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C1C=Cc2ccccc21.O=C(NCCS(=O)(=O)[O-])c1ccc(I)cc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is QEXVLXKYAWVGTE-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H22INO7S.C20H24INO6S.C20H16INO6S.C19H16INO6S/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;21-14-8-9-17(19(23)22-10-11-29(25,26)27)18(12-14)28-20(24)16-7-3-5-13-4-1-2-6-15(13)16;20-13-6-8-16(18(22)21-9-10-28(24,25)26)17(11-13)27-19(23)15-7-5-12-3-1-2-4-14(12)15/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);1-9,12H,10-11H2,(H,22,23)(H,25,26,27);1-8,11,15H,9-10H2,(H,21,22)(H,24,25,26)/p-4.
What are the key properties of 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?
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 has a molecular weight of 2115.35 g/mol, XLogP of 9.78, 24 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165054576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).