N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C23H28N2O3S — CID 86830268

IUPACN-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)c2ccccc2SCC2CCCO2)cc1
InChIInChI=1S/C23H28N2O3S/c1-3-16(2)24-22(26)17-10-12-18(13-11-17)25-23(27)20-8-4-5-9-21(20)29-15-19-7-6-14-28-19/h4-5,8-13,16,19H,3,6-7,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyGQRBUFNVWFCBFE-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.74
Rot. Bonds8

About N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 86830268) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID86830268
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=O)c2ccccc2SCC2CCCO2)cc1
InChIInChI=1S/C23H28N2O3S/c1-3-16(2)24-22(26)17-10-12-18(13-11-17)25-23(27)20-8-4-5-9-21(20)29-15-19-7-6-14-28-19/h4-5,8-13,16,19H,3,6-7,14-15H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyGQRBUFNVWFCBFE-UHFFFAOYSA-N
XLogP4.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.74
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-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
N-[4-(azepan-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9328245
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9291506
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 71895364
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55395617
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56580443
2-(oxolan-2-ylmethylsulfanyl)-N-(2-phenylbutyl)benzamide
CID 43016040

Frequently Asked Questions

What is the IUPAC name of N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 86830268) is N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is CCC(C)NC(=O)c1ccc(NC(=O)c2ccccc2SCC2CCCO2)cc1.
What is the InChIKey of N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is GQRBUFNVWFCBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-16(2)24-22(26)17-10-12-18(13-11-17)25-23(27)20-8-4-5-9-21(20)29-15-19-7-6-14-28-19/h4-5,8-13,16,19H,3,6-7,14-15H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 412.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 86830268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).