3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide

C17H17Cl2NOS — CID 4518827

IUPAC3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide
SMILESCC(C)(Cl)C(Sc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl2NOS/c1-17(2,19)15(22-14-6-4-3-5-7-14)16(21)20-13-10-8-12(18)9-11-13/h3-11,15H,1-2H3,(H,20,21)
InChIKeyDDVVQVMGLBIAEF-UHFFFAOYSA-N
MW354.30 g/mol
LogP5.46
Rot. Bonds5

About 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide

3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide (PubChem CID 4518827) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide.

Molecular Properties

Compound Name3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide
PubChem CID4518827
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC Name3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide
SMILESCC(C)(Cl)C(Sc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl2NOS/c1-17(2,19)15(22-14-6-4-3-5-7-14)16(21)20-13-10-8-12(18)9-11-13/h3-11,15H,1-2H3,(H,20,21)
InChIKeyDDVVQVMGLBIAEF-UHFFFAOYSA-N
XLogP5.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 28635750
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
2-(4-chlorophenyl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24569378
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397
2-amino-N-(4-chlorophenyl)-2-phenylacetamide
CID 24702199
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
N-(4-aminophenyl)-2-phenylsulfanylpropanamide
CID 43187412
(2S)-N-(3,4-difluorophenyl)-2-phenylsulfanylpropanamide
CID 970786
(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
CID 124639034
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
4-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786389
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098448

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide?
The IUPAC name of 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide (CID 4518827) is 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide.
What is the SMILES notation for 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide?
The canonical SMILES for 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide is CC(C)(Cl)C(Sc1ccccc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide?
The InChIKey is DDVVQVMGLBIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-17(2,19)15(22-14-6-4-3-5-7-14)16(21)20-13-10-8-12(18)9-11-13/h3-11,15H,1-2H3,(H,20,21).
What are the key properties of 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide?
3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide has a molecular weight of 354.30 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide is sourced from PubChem (CID 4518827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).