N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide

C24H21BrN4O6S — CID 137043554

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2ccccc2)cc1OC
InChIInChI=1S/C24H21BrN4O6S/c1-34-20-11-9-17(13-21(20)35-2)36(32,33)29(16-6-4-3-5-7-16)14-22(30)27-28-23-18-12-15(25)8-10-19(18)26-24(23)31/h3-13,26,31H,14H2,1-2H3/b28-27+
InChIKeyAQNMPRNOWWYTAT-BYYHNAKLSA-N
MW573.43 g/mol
LogP5.16
Rot. Bonds8

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide (PubChem CID 137043554) has the molecular formula C24H21BrN4O6S and a molecular weight of 573.43 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
PubChem CID137043554
Molecular FormulaC24H21BrN4O6S
Molecular Weight573.43 g/mol
Exact Mass572.04
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2ccccc2)cc1OC
InChIInChI=1S/C24H21BrN4O6S/c1-34-20-11-9-17(13-21(20)35-2)36(32,33)29(16-6-4-3-5-7-16)14-22(30)27-28-23-18-12-15(25)8-10-19(18)26-24(23)31/h3-13,26,31H,14H2,1-2H3/b28-27+
InChIKeyAQNMPRNOWWYTAT-BYYHNAKLSA-N
XLogP5.16
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137083435
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137083434
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137077764
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135645724
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 137107408
2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 135414288
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077901
N-ethyl-3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 769001
N-[(2S)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 27235758
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide (CID 137043554) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2ccccc2)cc1OC.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is AQNMPRNOWWYTAT-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21BrN4O6S/c1-34-20-11-9-17(13-21(20)35-2)36(32,33)29(16-6-4-3-5-7-16)14-22(30)27-28-23-18-12-15(25)8-10-19(18)26-24(23)31/h3-13,26,31H,14H2,1-2H3/b28-27+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 573.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 137043554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).