N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide

C17H20N4O4S — CID 133292246

IUPACN-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CCN(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O4S/c1-18-26(24,25)15-7-8-16(17(11-15)21(22)23)19-13-9-10-20(12-13)14-5-3-2-4-6-14/h2-8,11,13,18-19H,9-10,12H2,1H3
InChIKeyKABZWVHXHDUYQX-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.19
Rot. Bonds6

About N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide

N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide (PubChem CID 133292246) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
PubChem CID133292246
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CCN(c3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O4S/c1-18-26(24,25)15-7-8-16(17(11-15)21(22)23)19-13-9-10-20(12-13)14-5-3-2-4-6-14/h2-8,11,13,18-19H,9-10,12H2,1H3
InChIKeyKABZWVHXHDUYQX-UHFFFAOYSA-N
XLogP2.19
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
1-(3,5-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133357093
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide (CID 133292246) is N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NC2CCN(c3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide?
The InChIKey is KABZWVHXHDUYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-18-26(24,25)15-7-8-16(17(11-15)21(22)23)19-13-9-10-20(12-13)14-5-3-2-4-6-14/h2-8,11,13,18-19H,9-10,12H2,1H3.
What are the key properties of N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide?
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 133292246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).