2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide

C18H19N3O5S — CID 7635830

IUPAC2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1N1CCCC1=O
InChIInChI=1S/C18H19N3O5S/c1-12-5-7-15(21(23)24)11-17(12)27(25,26)19-14-6-8-16(13(2)10-14)20-9-3-4-18(20)22/h5-8,10-11,19H,3-4,9H2,1-2H3
InChIKeyHKAADNZTTQIOEL-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.14
Rot. Bonds5

About 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide

2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 7635830) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID7635830
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1N1CCCC1=O
InChIInChI=1S/C18H19N3O5S/c1-12-5-7-15(21(23)24)11-17(12)27(25,26)19-14-6-8-16(13(2)10-14)20-9-3-4-18(20)22/h5-8,10-11,19H,3-4,9H2,1-2H3
InChIKeyHKAADNZTTQIOEL-UHFFFAOYSA-N
XLogP3.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.14
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
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954159
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 25359026
2,4,5-trimethyl-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636155
2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide
CID 7498927
4-N,4-N-dimethyl-1-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzene-1,4-disulfonamide
CID 24602878
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 7498834
4-methoxy-2,5-dimethyl-N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636186
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010
2-methoxy-5-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635810
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide (CID 7635830) is 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1N1CCCC1=O.
What is the InChIKey of 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is HKAADNZTTQIOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-12-5-7-15(21(23)24)11-17(12)27(25,26)19-14-6-8-16(13(2)10-14)20-9-3-4-18(20)22/h5-8,10-11,19H,3-4,9H2,1-2H3.
What are the key properties of 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide?
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 7635830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).