(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide

C18H21NO3S — CID 94020254

IUPAC(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H21NO3S/c1-12-5-7-14(8-6-12)19-18(20)13(2)23-15-9-10-16(21-3)17(11-15)22-4/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyXFBQZGRBFPLYAI-ZDUSSCGKSA-N
MW331.44 g/mol
LogP4.13
Rot. Bonds6

About (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 94020254) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID94020254
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H21NO3S/c1-12-5-7-14(8-6-12)19-18(20)13(2)23-15-9-10-16(21-3)17(11-15)22-4/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyXFBQZGRBFPLYAI-ZDUSSCGKSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-phenylpropanamide
CID 92674042
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 43886626
(2R)-N-(3-acetylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 30400035
(2S)-N-(4-methoxy-3-sulfamoylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9428550
2-(3,4-dimethoxyphenyl)sulfanyl-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 46762832
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 43875866
2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46763374
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(3,4-dimethoxyphenyl)propanamide
CID 8859309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide (CID 94020254) is (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide is COc1ccc(S[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is XFBQZGRBFPLYAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-5-7-14(8-6-12)19-18(20)13(2)23-15-9-10-16(21-3)17(11-15)22-4/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide?
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 94020254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).