2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide

C21H26ClNOS — CID 132656541

IUPAC2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NC(CC)c1ccc(C)c(C)c1
InChIInChI=1S/C21H26ClNOS/c1-5-19(16-8-7-14(3)15(4)13-16)23-21(24)20(6-2)25-18-11-9-17(22)10-12-18/h7-13,19-20H,5-6H2,1-4H3,(H,23,24)
InChIKeyBOMRUPVHUMYXMA-UHFFFAOYSA-N
MW375.97 g/mol
LogP6.10
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide

2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide (PubChem CID 132656541) has the molecular formula C21H26ClNOS and a molecular weight of 375.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide
PubChem CID132656541
Molecular FormulaC21H26ClNOS
Molecular Weight375.97 g/mol
Exact Mass375.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NC(CC)c1ccc(C)c(C)c1
InChIInChI=1S/C21H26ClNOS/c1-5-19(16-8-7-14(3)15(4)13-16)23-21(24)20(6-2)25-18-11-9-17(22)10-12-18/h7-13,19-20H,5-6H2,1-4H3,(H,23,24)
InChIKeyBOMRUPVHUMYXMA-UHFFFAOYSA-N
XLogP6.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.97
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(3,4-dimethylphenyl)propyl]propanamide
CID 99999779
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 28631748
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]benzamide
CID 99994348
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
CID 28565969
2-(4-chlorophenoxy)-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132654231
2,4-dichloro-N-[1-(3,4-dimethylphenyl)propyl]benzamide
CID 132651752
4-chloro-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-fluorobenzamide
CID 100565359
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38020183
2-(4-chlorophenoxy)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 132651553
2-(4-chlorophenyl)sulfanyl-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166098
2-(4-chloro-2-fluorophenyl)-N-[1-(3,4-dimethylphenyl)propyl]acetamide
CID 133161430

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide (CID 132656541) is 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide is CCC(Sc1ccc(Cl)cc1)C(=O)NC(CC)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide?
The InChIKey is BOMRUPVHUMYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNOS/c1-5-19(16-8-7-14(3)15(4)13-16)23-21(24)20(6-2)25-18-11-9-17(22)10-12-18/h7-13,19-20H,5-6H2,1-4H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide?
2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide has a molecular weight of 375.97 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[1-(3,4-dimethylphenyl)propyl]butanamide is sourced from PubChem (CID 132656541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).