N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide

C19H22ClNOS2 — CID 43905507

IUPACN-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C19H22ClNOS2/c1-2-18(24-17-10-8-16(20)9-11-17)19(22)21-12-13-23-14-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)
InChIKeyOELVPRNGTGUZSJ-UHFFFAOYSA-N
MW379.98 g/mol
LogP5.26
Rot. Bonds9

About N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide

N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 43905507) has the molecular formula C19H22ClNOS2 and a molecular weight of 379.98 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide
PubChem CID43905507
Molecular FormulaC19H22ClNOS2
Molecular Weight379.98 g/mol
Exact Mass379.08
IUPAC NameN-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C19H22ClNOS2/c1-2-18(24-17-10-8-16(20)9-11-17)19(22)21-12-13-23-14-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22)
InChIKeyOELVPRNGTGUZSJ-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.98
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenyl)sulfanylbutanamide
CID 92673749
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 28635758
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 30378708
2-(4-chlorophenyl)sulfanyl-N-(2-phenylmethoxyethyl)butanamide
CID 133235781
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 92684645
(2S)-N-(2-benzylsulfanylethyl)-2-(4-chlorophenoxy)propanamide
CID 27861137
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 28635750
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]butanamide
CID 28565969
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]butanamide
CID 30394251
(2S)-N,N-dibenzyl-2-(4-chlorophenyl)sulfanylbutanamide
CID 92682333
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide (CID 43905507) is N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide is CCC(Sc1ccc(Cl)cc1)C(=O)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is OELVPRNGTGUZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNOS2/c1-2-18(24-17-10-8-16(20)9-11-17)19(22)21-12-13-23-14-15-6-4-3-5-7-15/h3-11,18H,2,12-14H2,1H3,(H,21,22).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide?
N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 379.98 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 43905507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).