3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide

C28H28ClN5O6S — CID 135491819

IUPAC3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCC(=O)NCCCO)cc1)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C28H28ClN5O6S/c29-20-9-11-21(12-10-20)34(18-26(37)32-33-27-23-4-1-2-5-24(23)31-28(27)38)41(39,40)22-13-6-19(7-14-22)8-15-25(36)30-16-3-17-35/h1-2,4-7,9-14,31,35,38H,3,8,15-18H2,(H,30,36)/b33-32+
InChIKeyNDBQXMPCDLWLHI-ULIFNZDWSA-N
MW598.08 g/mol
LogP4.46
Rot. Bonds12

About 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide

3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide (PubChem CID 135491819) has the molecular formula C28H28ClN5O6S and a molecular weight of 598.08 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide
PubChem CID135491819
Molecular FormulaC28H28ClN5O6S
Molecular Weight598.08 g/mol
Exact Mass597.14
IUPAC Name3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide
SMILESO=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCC(=O)NCCCO)cc1)/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C28H28ClN5O6S/c29-20-9-11-21(12-10-20)34(18-26(37)32-33-27-23-4-1-2-5-24(23)31-28(27)38)41(39,40)22-13-6-19(7-14-22)8-15-25(36)30-16-3-17-35/h1-2,4-7,9-14,31,35,38H,3,8,15-18H2,(H,30,36)/b33-32+
InChIKeyNDBQXMPCDLWLHI-ULIFNZDWSA-N
XLogP4.46
TPSA164.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135414288
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137151293
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137077764
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077901
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(5-ethyl-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4319375
2-(4-chloro-N-[4-[3-(dimethylamino)propoxy]phenyl]sulfonylanilino)-N-[(1-hydroxy-3-oxo-2H-isoquinolin-4-yl)imino]acetamide
CID 135399831
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30251563
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30201233
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4207939
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137083435
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30228923
N-[3-(4-chlorophenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30226858

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide (CID 135491819) is 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide is O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(CCC(=O)NCCCO)cc1)/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide?
The InChIKey is NDBQXMPCDLWLHI-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H28ClN5O6S/c29-20-9-11-21(12-10-20)34(18-26(37)32-33-27-23-4-1-2-5-24(23)31-28(27)38)41(39,40)22-13-6-19(7-14-22)8-15-25(36)30-16-3-17-35/h1-2,4-7,9-14,31,35,38H,3,8,15-18H2,(H,30,36)/b33-32+.
What are the key properties of 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide?
3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide has a molecular weight of 598.08 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]sulfamoyl]phenyl]-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 135491819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).