N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide

C32H29ClN4O5S — CID 59943230

IUPACN-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cn(-c4ccccc4)c4ccccc34)cc2Cl)cc1
InChIInChI=1S/C32H29ClN4O5S/c1-20-12-14-23(15-13-20)43(41,42)36-21(2)16-31(39)34-27-18-30(38)28(17-26(27)33)35-32(40)25-19-37(22-8-4-3-5-9-22)29-11-7-6-10-24(25)29/h3-15,17-19,21,36,38H,16H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyMKYLAFXEBIOQBN-UHFFFAOYSA-N
MW617.13 g/mol
LogP6.25
Rot. Bonds9

About N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide

N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide (PubChem CID 59943230) has the molecular formula C32H29ClN4O5S and a molecular weight of 617.13 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide
PubChem CID59943230
Molecular FormulaC32H29ClN4O5S
Molecular Weight617.13 g/mol
Exact Mass616.15
IUPAC NameN-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cn(-c4ccccc4)c4ccccc34)cc2Cl)cc1
InChIInChI=1S/C32H29ClN4O5S/c1-20-12-14-23(15-13-20)43(41,42)36-21(2)16-31(39)34-27-18-30(38)28(17-26(27)33)35-32(40)25-19-37(22-8-4-3-5-9-22)29-11-7-6-10-24(25)29/h3-15,17-19,21,36,38H,16H2,1-2H3,(H,34,39)(H,35,40)
InChIKeyMKYLAFXEBIOQBN-UHFFFAOYSA-N
XLogP6.25
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.13
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylpyrazole-4-carboxamide
CID 59943240
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]pyridine-4-carboxamide
CID 59943234
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]benzamide
CID 59943232
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 55791911
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
CID 43242416
1-methyl-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoquinoline-4-carboxamide
CID 55787470
4-methyl-N-(4-oxo-5-phenylpentan-2-yl)benzenesulfonamide
CID 11301998
N-[4-(benzenesulfonamido)-2-chloro-5-hydroxyphenyl]acetamide
CID 22719116
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010101
5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 59941862

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide (CID 59943230) is N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide is Cc1ccc(S(=O)(=O)NC(C)CC(=O)Nc2cc(O)c(NC(=O)c3cn(-c4ccccc4)c4ccccc34)cc2Cl)cc1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide?
The InChIKey is MKYLAFXEBIOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O5S/c1-20-12-14-23(15-13-20)43(41,42)36-21(2)16-31(39)34-27-18-30(38)28(17-26(27)33)35-32(40)25-19-37(22-8-4-3-5-9-22)29-11-7-6-10-24(25)29/h3-15,17-19,21,36,38H,16H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide?
N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide has a molecular weight of 617.13 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[3-[(4-methylphenyl)sulfonylamino]butanoylamino]phenyl]-1-phenylindole-3-carboxamide is sourced from PubChem (CID 59943230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).