3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide

C21H21NO3S2 — CID 9207728

IUPAC3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1
InChIInChI=1S/C21H21NO3S2/c1-27(24,25)20-11-5-9-18(15-20)21(23)22(16-19-10-6-14-26-19)13-12-17-7-3-2-4-8-17/h2-11,14-15H,12-13,16H2,1H3
InChIKeyIZBGKOXCXYHRPF-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.04
Rot. Bonds7

About 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide

3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 9207728) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID9207728
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1
InChIInChI=1S/C21H21NO3S2/c1-27(24,25)20-11-5-9-18(15-20)21(23)22(16-19-10-6-14-26-19)13-12-17-7-3-2-4-8-17/h2-11,14-15H,12-13,16H2,1H3
InChIKeyIZBGKOXCXYHRPF-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide (CID 9207728) is 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide is CS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)Cc2cccs2)c1.
What is the InChIKey of 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is IZBGKOXCXYHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-27(24,25)20-11-5-9-18(15-20)21(23)22(16-19-10-6-14-26-19)13-12-17-7-3-2-4-8-17/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide?
3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 399.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 9207728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).