(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide

C24H24ClNO2S — CID 99949605

IUPAC(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
SMILESCC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(CSc2ccccc2)cc1C
InChIInChI=1S/C24H24ClNO2S/c1-3-23(28-20-9-7-8-19(25)15-20)24(27)26-22-13-12-18(14-17(22)2)16-29-21-10-5-4-6-11-21/h4-15,23H,3,16H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyAZKVLQYEZDCIEW-QHCPKHFHSA-N
MW425.98 g/mol
LogP6.74
Rot. Bonds8

About (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide

(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide (PubChem CID 99949605) has the molecular formula C24H24ClNO2S and a molecular weight of 425.98 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
PubChem CID99949605
Molecular FormulaC24H24ClNO2S
Molecular Weight425.98 g/mol
Exact Mass425.12
IUPAC Name(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
SMILESCC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(CSc2ccccc2)cc1C
InChIInChI=1S/C24H24ClNO2S/c1-3-23(28-20-9-7-8-19(25)15-20)24(27)26-22-13-12-18(14-17(22)2)16-29-21-10-5-4-6-11-21/h4-15,23H,3,16H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyAZKVLQYEZDCIEW-QHCPKHFHSA-N
XLogP6.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.98
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
CID 132610349
(2S)-2-(2-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide
CID 92676285
(2R)-N-(4-chloro-2-methylphenyl)-2-(3-chlorophenoxy)butanamide
CID 28632431
(2R)-N-(4-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 894853
(2S)-2-(3-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
CID 92682680
2-(3-chlorophenoxy)-N-(2-methylsulfanylphenyl)butanamide
CID 43915885
2-(3-chlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 43905074
(2S)-2-(3,4-dimethylphenoxy)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 94019252
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111
(2R)-N-(5-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 879700
N-(3-chloro-2-methylphenyl)-2-(3-chlorophenoxy)butanamide
CID 43916773
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide (CID 99949605) is (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide is CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(CSc2ccccc2)cc1C.
What is the InChIKey of (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide?
The InChIKey is AZKVLQYEZDCIEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24ClNO2S/c1-3-23(28-20-9-7-8-19(25)15-20)24(27)26-22-13-12-18(14-17(22)2)16-29-21-10-5-4-6-11-21/h4-15,23H,3,16H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide?
(2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide has a molecular weight of 425.98 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenoxy)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]butanamide is sourced from PubChem (CID 99949605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).