2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide

C24H21BrN4O4S — CID 137143497

IUPAC2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)n(C)c3ccccc23)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H21BrN4O4S/c1-16-10-12-19(13-11-16)34(32,33)29(18-7-5-6-17(25)14-18)15-22(30)26-27-23-20-8-3-4-9-21(20)28(2)24(23)31/h3-14,31H,15H2,1-2H3/b27-26+
InChIKeyDDNYLXQPCRHLLM-CYYJNZCTSA-N
MW541.43 g/mol
LogP5.46
Rot. Bonds6

About 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide

2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide (PubChem CID 137143497) has the molecular formula C24H21BrN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide.

Molecular Properties

Compound Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
PubChem CID137143497
Molecular FormulaC24H21BrN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.05
IUPAC Name2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)n(C)c3ccccc23)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H21BrN4O4S/c1-16-10-12-19(13-11-16)34(32,33)29(18-7-5-6-17(25)14-18)15-22(30)26-27-23-20-8-3-4-9-21(20)28(2)24(23)31/h3-14,31H,15H2,1-2H3/b27-26+
InChIKeyDDNYLXQPCRHLLM-CYYJNZCTSA-N
XLogP5.46
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
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-1-methylindol-3-yl)imino-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 135993419
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068604
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068684
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143666
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137083434
N-(2-hydroxy-1-methylindol-3-yl)imino-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 137149870
2-(4-ethyl-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143533
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137068586
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 137143636
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137044710
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 137077901
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The IUPAC name of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide (CID 137143497) is 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide.
What is the SMILES notation for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The canonical SMILES for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide is Cc1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)n(C)c3ccccc23)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
The InChIKey is DDNYLXQPCRHLLM-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21BrN4O4S/c1-16-10-12-19(13-11-16)34(32,33)29(18-7-5-6-17(25)14-18)15-22(30)26-27-23-20-8-3-4-9-21(20)28(2)24(23)31/h3-14,31H,15H2,1-2H3/b27-26+.
What are the key properties of 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide?
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide has a molecular weight of 541.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide is sourced from PubChem (CID 137143497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).