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

C24H21BrN4O4S2 — CID 137044710

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21BrN4O4S2/c1-15-3-6-17(7-4-15)29(35(32,33)19-10-8-18(34-2)9-11-19)14-22(30)27-28-23-20-13-16(25)5-12-21(20)26-24(23)31/h3-13,26,31H,14H2,1-2H3/b28-27+
InChIKeyLSBGKEQDVJSJBT-BYYHNAKLSA-N
MW573.49 g/mol
LogP6.17
Rot. Bonds7

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

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 137044710) has the molecular formula C24H21BrN4O4S2 and a molecular weight of 573.49 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID137044710
Molecular FormulaC24H21BrN4O4S2
Molecular Weight573.49 g/mol
Exact Mass572.02
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21BrN4O4S2/c1-15-3-6-17(7-4-15)29(35(32,33)19-10-8-18(34-2)9-11-19)14-22(30)27-28-23-20-13-16(25)5-12-21(20)26-24(23)31/h3-13,26,31H,14H2,1-2H3/b28-27+
InChIKeyLSBGKEQDVJSJBT-BYYHNAKLSA-N
XLogP6.17
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077901
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
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 137043554
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137077764
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 137043579
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 137107402
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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 137059969
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143497
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(5-ethyl-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4319375
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137151293

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 137044710) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is LSBGKEQDVJSJBT-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21BrN4O4S2/c1-15-3-6-17(7-4-15)29(35(32,33)19-10-8-18(34-2)9-11-19)14-22(30)27-28-23-20-13-16(25)5-12-21(20)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-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 573.49 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 137044710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).