(E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid

C23H19ClN2O6S — CID 118738201

IUPAC(E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C23H19ClN2O6S/c1-32-20-11-10-17(24)14-21(20)33(30,31)26-19-13-16(8-7-15(19)9-12-22(27)28)23(29)25-18-5-3-2-4-6-18/h2-14,26H,1H3,(H,25,29)(H,27,28)/b12-9+
InChIKeyGCOZSBWIAFKZQX-FMIVXFBMSA-N
MW486.93 g/mol
LogP4.50
Rot. Bonds8

About (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 118738201) has the molecular formula C23H19ClN2O6S and a molecular weight of 486.93 g/mol. Its IUPAC name is (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID118738201
Molecular FormulaC23H19ClN2O6S
Molecular Weight486.93 g/mol
Exact Mass486.07
IUPAC Name(E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C23H19ClN2O6S/c1-32-20-11-10-17(24)14-21(20)33(30,31)26-19-13-16(8-7-15(19)9-12-22(27)28)23(29)25-18-5-3-2-4-6-18/h2-14,26H,1H3,(H,25,29)(H,27,28)/b12-9+
InChIKeyGCOZSBWIAFKZQX-FMIVXFBMSA-N
XLogP4.50
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050815
2-Chloro-4-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050909
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole-6-carbonyl]-amino}-benzoic acid
CID 15984085
5-chloro-2-methoxy-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155533716
N-(3-chlorophenyl)-4-({[(3-methoxyphenyl)sulfonyl]amino}methyl)benzamide
CID 984406
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}-2-fluoro-benzoic acid
CID 16050715
4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]benzoic acid
CID 16050810
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050908
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050910
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050911
2-Chloro-4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050912
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]benzoic acid
CID 16051012

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid (CID 118738201) is (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid is COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is GCOZSBWIAFKZQX-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H19ClN2O6S/c1-32-20-11-10-17(24)14-21(20)33(30,31)26-19-13-16(8-7-15(19)9-12-22(27)28)23(29)25-18-5-3-2-4-6-18/h2-14,26H,1H3,(H,25,29)(H,27,28)/b12-9+.
What are the key properties of (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 486.93 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118738201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).