N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide

C25H25NO3S — CID 84552635

IUPACN-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide
SMILESCC(C)COc1ccc(NC(=O)c2cccc(SCC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H25NO3S/c1-18(2)16-29-22-13-11-21(12-14-22)26-25(28)20-9-6-10-23(15-20)30-17-24(27)19-7-4-3-5-8-19/h3-15,18H,16-17H2,1-2H3,(H,26,28)
InChIKeyCSQQQCVROMCLQO-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.95
Rot. Bonds9

About N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide

N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide (PubChem CID 84552635) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide
PubChem CID84552635
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC NameN-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide
SMILESCC(C)COc1ccc(NC(=O)c2cccc(SCC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H25NO3S/c1-18(2)16-29-22-13-11-21(12-14-22)26-25(28)20-9-6-10-23(15-20)30-17-24(27)19-7-4-3-5-8-19/h3-15,18H,16-17H2,1-2H3,(H,26,28)
InChIKeyCSQQQCVROMCLQO-UHFFFAOYSA-N
XLogP5.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142469
N-[4-(2-methylpropoxy)phenyl]-3-phenylmethoxybenzamide
CID 17148534
3-(2-methylpropoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17140363
N-(2-methyl-4-pyridinyl)-3-phenacylsulfanylbenzamide
CID 84552750
4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
2-[(3-phenacylsulfanylbenzoyl)amino]propanoic acid
CID 84557002
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
3-methyl-2-[(3-phenacylsulfanylbenzoyl)amino]butanoic acid
CID 84557031
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide?
The IUPAC name of N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide (CID 84552635) is N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide.
What is the SMILES notation for N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide?
The canonical SMILES for N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide is CC(C)COc1ccc(NC(=O)c2cccc(SCC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide?
The InChIKey is CSQQQCVROMCLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-18(2)16-29-22-13-11-21(12-14-22)26-25(28)20-9-6-10-23(15-20)30-17-24(27)19-7-4-3-5-8-19/h3-15,18H,16-17H2,1-2H3,(H,26,28).
What are the key properties of N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide?
N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide has a molecular weight of 419.55 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropoxy)phenyl]-3-phenacylsulfanylbenzamide is sourced from PubChem (CID 84552635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).