2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

C17H17N3O5S — CID 5181244

IUPAC2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c21-17(15-5-1-2-6-16(15)20(22)23)18-13-7-9-14(10-8-13)26(24,25)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21)
InChIKeyPXYQAIRTDXNCJY-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.63
Rot. Bonds5

About 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide

2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (PubChem CID 5181244) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
PubChem CID5181244
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c21-17(15-5-1-2-6-16(15)20(22)23)18-13-7-9-14(10-8-13)26(24,25)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21)
InChIKeyPXYQAIRTDXNCJY-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-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1010360
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 17311394
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide (CID 5181244) is 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is PXYQAIRTDXNCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-17(15-5-1-2-6-16(15)20(22)23)18-13-7-9-14(10-8-13)26(24,25)19-11-3-4-12-19/h1-2,5-10H,3-4,11-12H2,(H,18,21).
What are the key properties of 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide?
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide 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 2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 5181244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).