N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C11H13N3O5S — CID 3102038

IUPACN-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5S/c1-12-20(18,19)8-4-5-9(10(7-8)14(16)17)13-6-2-3-11(13)15/h4-5,7,12H,2-3,6H2,1H3
InChIKeyWULAMGZWBBYBKS-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.63
Rot. Bonds4

About N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 3102038) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID3102038
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC NameN-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O5S/c1-12-20(18,19)8-4-5-9(10(7-8)14(16)17)13-6-2-3-11(13)15/h4-5,7,12H,2-3,6H2,1H3
InChIKeyWULAMGZWBBYBKS-UHFFFAOYSA-N
XLogP0.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.63
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

3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide
CID 3092847
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3-Nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonohydrazide
CID 2865744
1-[4-(2-Nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]ethanone
CID 4544760
N-methyl-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 4780147
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-(1-methoxypropan-2-yl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4781044
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
CB29 (derivative 14)
CID 28020013
1-[2-Nitro-4-(piperidylsulfonyl)phenyl]pyrrolidin-2-one
CID 2829410
3-nitro-4-(2-oxopyrrolidin-1-yl)-N,N-dipropylbenzenesulfonamide
CID 3119447

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 3102038) is N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is WULAMGZWBBYBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-12-20(18,19)8-4-5-9(10(7-8)14(16)17)13-6-2-3-11(13)15/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 299.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 3102038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).