4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide

C14H20ClNO4S — CID 107846245

IUPAC4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NC(CO)(CO)CO
InChIInChI=1S/C14H20ClNO4S/c15-11-3-5-12(6-4-11)21-7-1-2-13(20)16-14(8-17,9-18)10-19/h3-6,17-19H,1-2,7-10H2,(H,16,20)
InChIKeyARNAJLHKWNYBIO-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.04
Rot. Bonds9

About 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide (PubChem CID 107846245) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
PubChem CID107846245
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NC(CO)(CO)CO
InChIInChI=1S/C14H20ClNO4S/c15-11-3-5-12(6-4-11)21-7-1-2-13(20)16-14(8-17,9-18)10-19/h3-6,17-19H,1-2,7-10H2,(H,16,20)
InChIKeyARNAJLHKWNYBIO-UHFFFAOYSA-N
XLogP1.04
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 107846297
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 107847155
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
CID 103602258
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
4-(4-chlorophenyl)sulfanyl-N-(1-hydroxypropan-2-yl)butanamide
CID 43418955
4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
CID 115877913
4-(4-chlorophenyl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100571985
N-[3-(aminomethyl)pentan-3-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119570011
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
4-(4-chlorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)butanamide
CID 81341007

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide (CID 107846245) is 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide is O=C(CCCSc1ccc(Cl)cc1)NC(CO)(CO)CO.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
The InChIKey is ARNAJLHKWNYBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c15-11-3-5-12(6-4-11)21-7-1-2-13(20)16-14(8-17,9-18)10-19/h3-6,17-19H,1-2,7-10H2,(H,16,20).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide has a molecular weight of 333.84 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide is sourced from PubChem (CID 107846245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).