(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide

C19H21Cl2NO2S2 — CID 99957408

IUPAC(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2NO2S2/c1-13(26-17-7-5-16(24-2)6-8-17)19(23)22-9-10-25-12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyCZKLVSZFOUKQRM-ZDUSSCGKSA-N
MW430.42 g/mol
LogP5.53
Rot. Bonds9

About (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide

(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 99957408) has the molecular formula C19H21Cl2NO2S2 and a molecular weight of 430.42 g/mol. Its IUPAC name is (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID99957408
Molecular FormulaC19H21Cl2NO2S2
Molecular Weight430.42 g/mol
Exact Mass429.04
IUPAC Name(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(S[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H21Cl2NO2S2/c1-13(26-17-7-5-16(24-2)6-8-17)19(23)22-9-10-25-12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyCZKLVSZFOUKQRM-ZDUSSCGKSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 9180021
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
(2R)-N-[3-(4-chlorophenyl)propyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 93488352
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 30400150
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 94019240
2-(4-chlorophenyl)sulfanyl-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 46771833
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677472

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide (CID 99957408) is (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(S[C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is CZKLVSZFOUKQRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21Cl2NO2S2/c1-13(26-17-7-5-16(24-2)6-8-17)19(23)22-9-10-25-12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide?
(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 430.42 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 99957408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).