3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide

C13H18N4O5S — CID 4841098

IUPAC3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5S/c14-23(21,22)10-4-5-11(12(9-10)17(19)20)15-6-2-8-16-7-1-3-13(16)18/h4-5,9,15H,1-3,6-8H2,(H2,14,21,22)
InChIKeySZFSLEHQOUVFKC-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.67
Rot. Bonds7

About 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide

3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide (PubChem CID 4841098) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
PubChem CID4841098
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N4O5S/c14-23(21,22)10-4-5-11(12(9-10)17(19)20)15-6-2-8-16-7-1-3-13(16)18/h4-5,9,15H,1-3,6-8H2,(H2,14,21,22)
InChIKeySZFSLEHQOUVFKC-UHFFFAOYSA-N
XLogP0.67
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-fluoro-3-nitrobenzenesulfonamide;4-(3-morpholin-4-ylpropylamino)-3-nitrobenzenesulfonamide
CID 87316206
4-(3-aminopropyl)piperazin-2-one;3-nitro-4-[3-(3-oxopiperazin-1-yl)propylamino]benzenesulfonamide
CID 67227861
4-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,4-disulfonamide
CID 18227621
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929
3-nitro-4-[2-(2-oxa-8-azaspiro[4.5]decan-8-yl)ethylamino]benzenesulfonamide
CID 150327393
3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
CID 24789201

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide?
The IUPAC name of 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide (CID 4841098) is 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide?
The canonical SMILES for 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide is NS(=O)(=O)c1ccc(NCCCN2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide?
The InChIKey is SZFSLEHQOUVFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c14-23(21,22)10-4-5-11(12(9-10)17(19)20)15-6-2-8-16-7-1-3-13(16)18/h4-5,9,15H,1-3,6-8H2,(H2,14,21,22).
What are the key properties of 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide?
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide is sourced from PubChem (CID 4841098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).