N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide

C21H25N3O5S — CID 146018601

IUPACN-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide
SMILESCN(C(CCc1ccccc1)C(=O)N1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-22(30(28,29)20-12-6-5-11-18(20)24(26)27)19(21(25)23-15-7-8-16-23)14-13-17-9-3-2-4-10-17/h2-6,9-12,19H,7-8,13-16H2,1H3
InChIKeyHDQLDTZOFQWTOK-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.84
Rot. Bonds8

About N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide

N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide (PubChem CID 146018601) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide
PubChem CID146018601
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide
SMILESCN(C(CCc1ccccc1)C(=O)N1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-22(30(28,29)20-12-6-5-11-18(20)24(26)27)19(21(25)23-15-7-8-16-23)14-13-17-9-3-2-4-10-17/h2-6,9-12,19H,7-8,13-16H2,1H3
InChIKeyHDQLDTZOFQWTOK-UHFFFAOYSA-N
XLogP2.84
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.84
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

4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
(4-Methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone
CID 1354582
1-[(2-Nitrophenyl)sulfonyl]-2-(1-piperidinylcarbonyl)piperidine
CID 2929456
2-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4800542
[1-(2-Nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5226509
(R)-1-(2-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 11849705
(R)-1-(4-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 11849751
(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11849757
(R)-1-(3-nitrophenylsulfonyl)-N-((R,S)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 11849846
5-Methyl-3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 24819757
N-Hydroxy-2-[(2-nitro-benzenesulfonyl)-(2-nitro-benzyl)-amino]-propionamide
CID 44311965

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide?
The IUPAC name of N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide (CID 146018601) is N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide is CN(C(CCc1ccccc1)C(=O)N1CCCC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide?
The InChIKey is HDQLDTZOFQWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-22(30(28,29)20-12-6-5-11-18(20)24(26)27)19(21(25)23-15-7-8-16-23)14-13-17-9-3-2-4-10-17/h2-6,9-12,19H,7-8,13-16H2,1H3.
What are the key properties of N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide?
N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-pyrrolidin-1-ylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 146018601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).