N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

C18H20N2O3S — CID 3147990

IUPACN-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H20N2O3S/c1-14-6-2-3-7-17(14)19-18(21)15-8-10-16(11-9-15)24(22,23)20-12-4-5-13-20/h2-3,6-11H,4-5,12-13H2,1H3,(H,19,21)
InChIKeyZPBWGTGDKQMPHI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.03
Rot. Bonds4

About N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3147990) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3147990
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H20N2O3S/c1-14-6-2-3-7-17(14)19-18(21)15-8-10-16(11-9-15)24(22,23)20-12-4-5-13-20/h2-3,6-11H,4-5,12-13H2,1H3,(H,19,21)
InChIKeyZPBWGTGDKQMPHI-UHFFFAOYSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3147990) is N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZPBWGTGDKQMPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-14-6-2-3-7-17(14)19-18(21)15-8-10-16(11-9-15)24(22,23)20-12-4-5-13-20/h2-3,6-11H,4-5,12-13H2,1H3,(H,19,21).
What are the key properties of N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 344.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).