(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide

C25H27NO2S — CID 94019252

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C25H27NO2S/c1-4-24(28-22-15-10-18(2)19(3)16-22)25(27)26-21-13-11-20(12-14-21)17-29-23-8-6-5-7-9-23/h5-16,24H,4,17H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeyXGVGLWYCMICMSL-DEOSSOPVSA-N
MW405.56 g/mol
LogP6.39
Rot. Bonds8

About (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide

(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide (PubChem CID 94019252) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
PubChem CID94019252
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C25H27NO2S/c1-4-24(28-22-15-10-18(2)19(3)16-22)25(27)26-21-13-11-20(12-14-21)17-29-23-8-6-5-7-9-23/h5-16,24H,4,17H2,1-3H3,(H,26,27)/t24-/m0/s1
InChIKeyXGVGLWYCMICMSL-DEOSSOPVSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
2-(4-tert-butylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 132670053
2-(3,4-dimethylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 46771146
(2S)-2-(3,4-dimethylphenoxy)-N-naphthalen-2-ylbutanamide
CID 28636461
N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 43907479
2-(4-chloro-3-methylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]propanamide
CID 132664011
N-(4-ethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 43904923
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
CID 132610349
(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
CID 99949605
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
(2R)-N-benzhydryl-2-(3,4-dimethylphenoxy)butanamide
CID 92677784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide (CID 94019252) is (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
The InChIKey is XGVGLWYCMICMSL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-4-24(28-22-15-10-18(2)19(3)16-22)25(27)26-21-13-11-20(12-14-21)17-29-23-8-6-5-7-9-23/h5-16,24H,4,17H2,1-3H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide has a molecular weight of 405.56 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide is sourced from PubChem (CID 94019252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).