2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide

C18H19N3O5S — CID 1009781

IUPAC2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C18H19N3O5S/c22-18(19-12-6-7-13-19)14-20(15-8-2-1-3-9-15)27(25,26)17-11-5-4-10-16(17)21(23)24/h1-5,8-11H,6-7,12-14H2
InChIKeyVIJBGYRLGNIZSV-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.41
Rot. Bonds6

About 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide

2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide (PubChem CID 1009781) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide
PubChem CID1009781
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C18H19N3O5S/c22-18(19-12-6-7-13-19)14-20(15-8-2-1-3-9-15)27(25,26)17-11-5-4-10-16(17)21(23)24/h1-5,8-11H,6-7,12-14H2
InChIKeyVIJBGYRLGNIZSV-UHFFFAOYSA-N
XLogP2.41
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.41
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 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide (CID 1009781) is 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide?
The InChIKey is VIJBGYRLGNIZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(19-12-6-7-13-19)14-20(15-8-2-1-3-9-15)27(25,26)17-11-5-4-10-16(17)21(23)24/h1-5,8-11H,6-7,12-14H2.
What are the key properties of 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide?
2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1009781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).