4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide

C12H15N3O4S — CID 133362103

IUPAC4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4S/c1-13-20(18,19)10-6-7-11(12(8-10)15(16)17)14-9-4-2-3-5-9/h2-3,6-9,13-14H,4-5H2,1H3
InChIKeyRKUQXGDMDYMDQV-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.63
Rot. Bonds5

About 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide

4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133362103) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133362103
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4S/c1-13-20(18,19)10-6-7-11(12(8-10)15(16)17)14-9-4-2-3-5-9/h2-3,6-9,13-14H,4-5H2,1H3
InChIKeyRKUQXGDMDYMDQV-UHFFFAOYSA-N
XLogP1.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
CID 103591889
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide (CID 133362103) is 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is RKUQXGDMDYMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-13-20(18,19)10-6-7-11(12(8-10)15(16)17)14-9-4-2-3-5-9/h2-3,6-9,13-14H,4-5H2,1H3.
What are the key properties of 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133362103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).