2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide

C14H19N3O5S — CID 51080623

IUPAC2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCN1CCCC1=O
InChIInChI=1S/C14H19N3O5S/c1-11-5-2-6-12(17(19)20)14(11)23(21,22)15-8-4-10-16-9-3-7-13(16)18/h2,5-6,15H,3-4,7-10H2,1H3
InChIKeySMSDXFZKKQEEBB-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.19
Rot. Bonds7

About 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide

2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (PubChem CID 51080623) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
PubChem CID51080623
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCN1CCCC1=O
InChIInChI=1S/C14H19N3O5S/c1-11-5-2-6-12(17(19)20)14(11)23(21,22)15-8-4-10-16-9-3-7-13(16)18/h2,5-6,15H,3-4,7-10H2,1H3
InChIKeySMSDXFZKKQEEBB-UHFFFAOYSA-N
XLogP1.19
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
CID 94008380
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
4-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzene-1,4-disulfonamide
CID 18227621
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 2573541

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (CID 51080623) is 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCN1CCCC1=O.
What is the InChIKey of 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The InChIKey is SMSDXFZKKQEEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-11-5-2-6-12(17(19)20)14(11)23(21,22)15-8-4-10-16-9-3-7-13(16)18/h2,5-6,15H,3-4,7-10H2,1H3.
What are the key properties of 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide has a molecular weight of 341.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 51080623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).