N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

C23H24N2O4S2 — CID 55961656

IUPACN-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-31(28,29)21-12-10-17(11-13-21)16-24-23(27)18-5-2-6-19(15-18)25-22(26)9-3-7-20-8-4-14-30-20/h2,4-6,8,10-15H,3,7,9,16H2,1H3,(H,24,27)(H,25,26)
InChIKeyDKWWPQMDOLHCLB-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.04
Rot. Bonds9

About N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (PubChem CID 55961656) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
PubChem CID55961656
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-31(28,29)21-12-10-17(11-13-21)16-24-23(27)18-5-2-6-19(15-18)25-22(26)9-3-7-20-8-4-14-30-20/h2,4-6,8,10-15H,3,7,9,16H2,1H3,(H,24,27)(H,25,26)
InChIKeyDKWWPQMDOLHCLB-UHFFFAOYSA-N
XLogP4.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119629762
N-(2-aminoethyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide;hydrochloride
CID 119384896
(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
CID 119238490
N-(3-benzoylphenyl)-4-thiophen-2-ylbutanamide
CID 47092796
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 56577546
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55969629
N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 55843814
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
N-(3-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723792
N-(4-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723788
N,N'-bis[3-(benzylcarbamoyl)phenyl]nonanediamide
CID 43887216
N-(1H-pyrazol-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723262

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (CID 55961656) is N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is CS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)CCCc3cccs3)c2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The InChIKey is DKWWPQMDOLHCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-31(28,29)21-12-10-17(11-13-21)16-24-23(27)18-5-2-6-19(15-18)25-22(26)9-3-7-20-8-4-14-30-20/h2,4-6,8,10-15H,3,7,9,16H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide has a molecular weight of 456.59 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is sourced from PubChem (CID 55961656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).