4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide

C14H20ClNOS — CID 78843977

IUPAC4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
SMILESCC(C)N(C)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNOS/c1-11(2)16(3)14(17)5-4-10-18-13-8-6-12(15)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyORFGLZGZVWEEOG-UHFFFAOYSA-N
MW285.84 g/mol
LogP4.08
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide

4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide (PubChem CID 78843977) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
PubChem CID78843977
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
SMILESCC(C)N(C)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNOS/c1-11(2)16(3)14(17)5-4-10-18-13-8-6-12(15)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyORFGLZGZVWEEOG-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-aminopropan-2-yl)-3-(4-chlorophenyl)sulfanyl-N-methylpropanamide
CID 119582831
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
3-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)-N-methylpropanamide
CID 62334608
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022
N-benzhydryl-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233995
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
3-[4-(4-chlorophenyl)sulfanylbutanoylamino]butanoic acid
CID 43240680

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide (CID 78843977) is 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide is CC(C)N(C)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide?
The InChIKey is ORFGLZGZVWEEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-11(2)16(3)14(17)5-4-10-18-13-8-6-12(15)7-9-13/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide?
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide has a molecular weight of 285.84 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 78843977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).