N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide

C14H21NO4S — CID 107847155

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NC(CO)(CO)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-11-2-4-12(5-3-11)20-7-6-13(19)15-14(8-16,9-17)10-18/h2-5,16-18H,6-10H2,1H3,(H,15,19)
InChIKeyLMWOIDGKWDXYIH-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.31
Rot. Bonds8

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 107847155) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID107847155
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)NC(CO)(CO)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-11-2-4-12(5-3-11)20-7-6-13(19)15-14(8-16,9-17)10-18/h2-5,16-18H,6-10H2,1H3,(H,15,19)
InChIKeyLMWOIDGKWDXYIH-UHFFFAOYSA-N
XLogP0.31
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846245
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
N-cyano-3-(4-methylphenyl)sulfanylpropanamide
CID 79194035
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
2-(4-chlorophenyl)sulfanyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
CID 107846297
3-(4-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)propanamide
CID 114618833
N-(2,6-dimethylphenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23861664
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-phenylsulfanylbutanamide
CID 103602258
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
N-[3-(aminomethyl)pentan-3-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119570011
N-(cyclooctylideneamino)-3-(4-methylphenyl)sulfanylpropanamide
CID 126125374

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide (CID 107847155) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)NC(CO)(CO)CO)cc1.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is LMWOIDGKWDXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-2-4-12(5-3-11)20-7-6-13(19)15-14(8-16,9-17)10-18/h2-5,16-18H,6-10H2,1H3,(H,15,19).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 299.39 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 107847155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).