N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide

C20H21ClN2O3S — CID 56580443

IUPACN-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2SCC2CCCO2)c(Cl)c1
InChIInChI=1S/C20H21ClN2O3S/c1-13(24)22-14-8-9-18(17(21)11-14)23-20(25)16-6-2-3-7-19(16)27-12-15-5-4-10-26-15/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyZKMBMCYGDDKVAK-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.82
Rot. Bonds6

About N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 56580443) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID56580443
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccccc2SCC2CCCO2)c(Cl)c1
InChIInChI=1S/C20H21ClN2O3S/c1-13(24)22-14-8-9-18(17(21)11-14)23-20(25)16-6-2-3-7-19(16)27-12-15-5-4-10-26-15/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,22,24)(H,23,25)
InChIKeyZKMBMCYGDDKVAK-UHFFFAOYSA-N
XLogP4.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
N-(4-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045013
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-(5-fluoro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045083
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 71895364
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzamide
CID 41118349
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55395617
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 86830268

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 56580443) is N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide is CC(=O)Nc1ccc(NC(=O)c2ccccc2SCC2CCCO2)c(Cl)c1.
What is the InChIKey of N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is ZKMBMCYGDDKVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-13(24)22-14-8-9-18(17(21)11-14)23-20(25)16-6-2-3-7-19(16)27-12-15-5-4-10-26-15/h2-3,6-9,11,15H,4-5,10,12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 404.92 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 56580443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).