N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide

C25H24N2O3S — CID 86900057

IUPACN-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2SCC(C)C#N)ccc1OCc1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-18(15-26)17-31-24-11-7-6-10-21(24)27-25(28)20-12-13-22(23(14-20)29-2)30-16-19-8-4-3-5-9-19/h3-14,18H,16-17H2,1-2H3,(H,27,28)
InChIKeyOGBNNZPIHQGXBR-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.78
Rot. Bonds9

About N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide

N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 86900057) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID86900057
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC NameN-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2SCC(C)C#N)ccc1OCc1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-18(15-26)17-31-24-11-7-6-10-21(24)27-25(28)20-12-13-22(23(14-20)29-2)30-16-19-8-4-3-5-9-19/h3-14,18H,16-17H2,1-2H3,(H,27,28)
InChIKeyOGBNNZPIHQGXBR-UHFFFAOYSA-N
XLogP5.78
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
3-ethoxy-N-(2-methoxyphenyl)-4-phenylmethoxybenzamide
CID 126087524
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
N-(2-ethoxy-3-pyridinyl)-3-methoxy-4-phenylmethoxybenzamide
CID 34876331
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423
N-(1,3-benzodioxol-4-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 75453681
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 8936655
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 8750850

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide (CID 86900057) is N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)Nc2ccccc2SCC(C)C#N)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is OGBNNZPIHQGXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-18(15-26)17-31-24-11-7-6-10-21(24)27-25(28)20-12-13-22(23(14-20)29-2)30-16-19-8-4-3-5-9-19/h3-14,18H,16-17H2,1-2H3,(H,27,28).
What are the key properties of N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide?
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 432.55 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 86900057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).