2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide

C17H20N4O4S — CID 133442099

IUPAC2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC2CCN(c3ccccc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c18-26(24,25)16-8-4-7-15(17(16)21(22)23)19-11-13-9-10-20(12-13)14-5-2-1-3-6-14/h1-8,13,19H,9-12H2,(H2,18,24,25)
InChIKeyLVEUZZSZFGKZBZ-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.18
Rot. Bonds6

About 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide

2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide (PubChem CID 133442099) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
PubChem CID133442099
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC2CCN(c3ccccc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c18-26(24,25)16-8-4-7-15(17(16)21(22)23)19-11-13-9-10-20(12-13)14-5-2-1-3-6-14/h1-8,13,19H,9-12H2,(H2,18,24,25)
InChIKeyLVEUZZSZFGKZBZ-UHFFFAOYSA-N
XLogP2.18
TPSA118.57 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 ≤ 52.18
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

3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
5-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]pyridin-2-amine
CID 36833284
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
CID 133443248
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 119038418
2-(2-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 43064994
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide (CID 133442099) is 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCC2CCN(c3ccccc3)C2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The InChIKey is LVEUZZSZFGKZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c18-26(24,25)16-8-4-7-15(17(16)21(22)23)19-11-13-9-10-20(12-13)14-5-2-1-3-6-14/h1-8,13,19H,9-12H2,(H2,18,24,25).
What are the key properties of 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide has a molecular weight of 376.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133442099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).