N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C22H27N3O4S2 — CID 24818042

IUPACN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H27N3O4S2/c1-16-10-11-17(14-20(16)31(28,29)24(2)3)23-22(27)18-8-4-5-9-19(18)30-15-21(26)25-12-6-7-13-25/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H,23,27)
InChIKeyILBWKNSONMUNAV-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.21
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 24818042) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID24818042
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESCc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H27N3O4S2/c1-16-10-11-17(14-20(16)31(28,29)24(2)3)23-22(27)18-8-4-5-9-19(18)30-15-21(26)25-12-6-7-13-25/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H,23,27)
InChIKeyILBWKNSONMUNAV-UHFFFAOYSA-N
XLogP3.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 24818042) is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is Cc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is ILBWKNSONMUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-16-10-11-17(14-20(16)31(28,29)24(2)3)23-22(27)18-8-4-5-9-19(18)30-15-21(26)25-12-6-7-13-25/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 461.61 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 24818042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).