3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide

C17H17N3O5S — CID 2962812

IUPAC3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H17N3O5S/c21-17(19-10-3-4-11-19)15-8-1-2-9-16(15)18-26(24,25)14-7-5-6-13(12-14)20(22)23/h1-2,5-9,12,18H,3-4,10-11H2
InChIKeyBQKOFYRVNWNLRO-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.63
Rot. Bonds5

About 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide

3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 2962812) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID2962812
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H17N3O5S/c21-17(19-10-3-4-11-19)15-8-1-2-9-16(15)18-26(24,25)14-7-5-6-13(12-14)20(22)23/h1-2,5-9,12,18H,3-4,10-11H2
InChIKeyBQKOFYRVNWNLRO-UHFFFAOYSA-N
XLogP2.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
4-methyl-N-[2-(1-piperidinylcarbonyl)phenyl]benzenesulfonamide
CID 1049835
2-[(3-nitrophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4175342
N-[3-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17617917
3-(azepan-1-ylsulfonyl)-N-[2-(pyrrolidin-1-ylcarbonyl)phenyl]benzamide
CID 3242730
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
N,N-diethyl-2-{[(4-methylphenyl)sulfonyl]amino}benzamide
CID 1266725
5-(N,N-Dimethylsulfamoyl)-N-phenyl-2-(pyrrolidin-1-yl)benzamide
CID 17453519
N-[2-(Pyrrolidine-1-carbonyl)-phenyl]-2-(toluene-4-sulfonylamino)-propionamide
CID 656014
4-Nitro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzamide
CID 1011654
N-[4-(benzylsulfamoyl)phenyl]-2-nitrobenzamide
CID 1303801

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide (CID 2962812) is 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide is O=C(c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is BQKOFYRVNWNLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-17(19-10-3-4-11-19)15-8-1-2-9-16(15)18-26(24,25)14-7-5-6-13(12-14)20(22)23/h1-2,5-9,12,18H,3-4,10-11H2.
What are the key properties of 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2962812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).