3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C19H19N3O4S2 — CID 100720907

IUPAC3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1N1CCCC1=O
InChIInChI=1S/C19H19N3O4S2/c1-12-5-6-13(10-16(12)22-9-3-4-18(22)23)20-28(25,26)14-7-8-15-17(11-14)27-19(24)21(15)2/h5-8,10-11,20H,3-4,9H2,1-2H3
InChIKeyLLGQXZBNRIVDOG-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.84
Rot. Bonds4

About 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100720907) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100720907
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1N1CCCC1=O
InChIInChI=1S/C19H19N3O4S2/c1-12-5-6-13(10-16(12)22-9-3-4-18(22)23)20-28(25,26)14-7-8-15-17(11-14)27-19(24)21(15)2/h5-8,10-11,20H,3-4,9H2,1-2H3
InChIKeyLLGQXZBNRIVDOG-UHFFFAOYSA-N
XLogP2.84
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

3-benzyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743266
4-chloro-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 7635998
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
4-ethyl-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]benzenesulfonamide
CID 7636338
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
3-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30782510
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99954159
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 7636383
N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7636353
N-[4-(diethylsulfamoyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719054
N-(4-butylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718974
N-(3-chloro-4-methylphenyl)-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46764647

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100720907) is 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1N1CCCC1=O.
What is the InChIKey of 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LLGQXZBNRIVDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-12-5-6-13(10-16(12)22-9-3-4-18(22)23)20-28(25,26)14-7-8-15-17(11-14)27-19(24)21(15)2/h5-8,10-11,20H,3-4,9H2,1-2H3.
What are the key properties of 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 417.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100720907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).