4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide

C15H20ClNO2S — CID 115877913

IUPAC4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NC1(CO)CCC1
InChIInChI=1S/C15H20ClNO2S/c16-12-4-6-13(7-5-12)20-10-1-3-14(19)17-15(11-18)8-2-9-15/h4-7,18H,1-3,8-11H2,(H,17,19)
InChIKeyYFLLZXQUBSMMGS-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.24
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide (PubChem CID 115877913) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
PubChem CID115877913
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NC1(CO)CCC1
InChIInChI=1S/C15H20ClNO2S/c16-12-4-6-13(7-5-12)20-10-1-3-14(19)17-15(11-18)8-2-9-15/h4-7,18H,1-3,8-11H2,(H,17,19)
InChIKeyYFLLZXQUBSMMGS-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62520950
2-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115877823
2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid
CID 119217217
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
CID 65452594
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
4-(4-chlorophenyl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 2092099
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid
CID 119217418
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide (CID 115877913) is 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide is O=C(CCCSc1ccc(Cl)cc1)NC1(CO)CCC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide?
The InChIKey is YFLLZXQUBSMMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-12-4-6-13(7-5-12)20-10-1-3-14(19)17-15(11-18)8-2-9-15/h4-7,18H,1-3,8-11H2,(H,17,19).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide has a molecular weight of 313.85 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide is sourced from PubChem (CID 115877913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).