4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide

C13H17N3O5S — CID 17192841

IUPAC4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C13H17N3O5S/c17-13(15-9-1-2-10-15)7-8-14-22(20,21)12-5-3-11(4-6-12)16(18)19/h3-6,14H,1-2,7-10H2
InChIKeyVNFCZUMBJHYQBH-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.89
Rot. Bonds6

About 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide

4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (PubChem CID 17192841) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
PubChem CID17192841
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C13H17N3O5S/c17-13(15-9-1-2-10-15)7-8-14-22(20,21)12-5-3-11(4-6-12)16(18)19/h3-6,14H,1-2,7-10H2
InChIKeyVNFCZUMBJHYQBH-UHFFFAOYSA-N
XLogP0.89
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.89
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

4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119543466
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide (CID 17192841) is 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
The InChIKey is VNFCZUMBJHYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c17-13(15-9-1-2-10-15)7-8-14-22(20,21)12-5-3-11(4-6-12)16(18)19/h3-6,14H,1-2,7-10H2.
What are the key properties of 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide?
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 17192841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).