N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C16H13BrN4O4S — CID 135892483

IUPACN-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2c[nH]c3ccc(Br)cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O4S/c1-10-2-4-13(7-16(10)21(22)23)26(24,25)20-19-9-11-8-18-15-5-3-12(17)6-14(11)15/h2-9,18,20H,1H3/b19-9-
InChIKeyOQJCGZXUVSFNJV-OCKHKDLRSA-N
MW437.28 g/mol
LogP3.46
Rot. Bonds5

About N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135892483) has the molecular formula C16H13BrN4O4S and a molecular weight of 437.28 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135892483
Molecular FormulaC16H13BrN4O4S
Molecular Weight437.28 g/mol
Exact Mass435.98
IUPAC NameN-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2c[nH]c3ccc(Br)cc23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN4O4S/c1-10-2-4-13(7-16(10)21(22)23)26(24,25)20-19-9-11-8-18-15-5-3-12(17)6-14(11)15/h2-9,18,20H,1H3/b19-9-
InChIKeyOQJCGZXUVSFNJV-OCKHKDLRSA-N
XLogP3.46
TPSA117.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-nitro-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzenesulfonamide
CID 16796268
4-methyl-N-[(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 4858281
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 5350142
4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-nitrobenzenesulfonamide
CID 6216480
N-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 136717924
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 7601966
N-(2,4-dimethylphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 135679409
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5075346
1-(5-bromo-1H-indol-3-yl)-N-(4-fluoro-3-nitrophenyl)methanimine
CID 2359779
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-methyl-3-nitrobenzenesulfonamide
CID 18279525
2-[(2E)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135615844
N-(4-bromo-2-fluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4824317

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135892483) is N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2c[nH]c3ccc(Br)cc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is OQJCGZXUVSFNJV-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H13BrN4O4S/c1-10-2-4-13(7-16(10)21(22)23)26(24,25)20-19-9-11-8-18-15-5-3-12(17)6-14(11)15/h2-9,18,20H,1H3/b19-9-.
What are the key properties of N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 437.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135892483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).