2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide

C18H19N3O5S — CID 26540010

IUPAC2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H19N3O5S/c1-13-4-7-16(21(23)24)11-17(13)27(25,26)19-12-14-5-8-15(9-6-14)20-10-2-3-18(20)22/h4-9,11,19H,2-3,10,12H2,1H3
InChIKeyUKIBRCWLJMJXEL-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.51
Rot. Bonds6

About 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide

2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 26540010) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID26540010
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H19N3O5S/c1-13-4-7-16(21(23)24)11-17(13)27(25,26)19-12-14-5-8-15(9-6-14)20-10-2-3-18(20)22/h4-9,11,19H,2-3,10,12H2,1H3
InChIKeyUKIBRCWLJMJXEL-UHFFFAOYSA-N
XLogP2.51
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.51
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

2-methyl-5-nitro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635945
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
4-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 39667571
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26540045
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 29350993
2-chloro-4-fluoro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 35393983
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
4-(2-methoxyethoxy)-3-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 55639292
1-(4-nitrophenyl)azepan-2-one
CID 58962770
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110295654
2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide (CID 26540010) is 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is UKIBRCWLJMJXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13-4-7-16(21(23)24)11-17(13)27(25,26)19-12-14-5-8-15(9-6-14)20-10-2-3-18(20)22/h4-9,11,19H,2-3,10,12H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide?
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 26540010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).