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

C12H15N3O5S — CID 3102039

IUPACN,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c1-13(2)21(19,20)9-5-6-10(11(8-9)15(17)18)14-7-3-4-12(14)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPTMDIPDRGJXPLP-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.97
Rot. Bonds4

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

N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 3102039) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID3102039
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c1-13(2)21(19,20)9-5-6-10(11(8-9)15(17)18)14-7-3-4-12(14)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPTMDIPDRGJXPLP-UHFFFAOYSA-N
XLogP0.97
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 3102039) is N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is PTMDIPDRGJXPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-13(2)21(19,20)9-5-6-10(11(8-9)15(17)18)14-7-3-4-12(14)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 3102039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).