N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide

C13H17N3O5S — CID 887098

IUPACN-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15(10-13(17)14-7-2-3-8-14)11-5-4-6-12(9-11)16(18)19/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyAIOIZZPTSDUTPT-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.98
Rot. Bonds5

About N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide

N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide (PubChem CID 887098) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
PubChem CID887098
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC NameN-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15(10-13(17)14-7-2-3-8-14)11-5-4-6-12(9-11)16(18)19/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyAIOIZZPTSDUTPT-UHFFFAOYSA-N
XLogP0.98
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
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

N-[2-(morpholin-4-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 887128
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500
N~1~-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
N-(2,4-difluorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 2174949
Cambridge id 7165229
CID 2928865
N-(2-fluorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 875483
N-(3-Fluoro-phenyl)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-methanesulfonamide
CID 1084075
N-(2-methyl-5-nitrophenyl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
CID 1307382
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 1310913
N-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-N-phenylmethanesulfonamide
CID 2912269
2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2928771
N-(4-Fluoro-phenyl)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-methanesulfonamide
CID 846749

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide (CID 887098) is N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
The InChIKey is AIOIZZPTSDUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-22(20,21)15(10-13(17)14-7-2-3-8-14)11-5-4-6-12(9-11)16(18)19/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide?
N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 887098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).