3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide

C14H21NO4S — CID 2293901

IUPAC3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)C(CO)(CO)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-11-2-4-12(5-3-11)20-7-6-15-13(19)14(8-16,9-17)10-18/h2-5,16-18H,6-10H2,1H3,(H,15,19)
InChIKeyNBDWYECMXBODQO-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.17
Rot. Bonds8

About 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide

3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide (PubChem CID 2293901) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
PubChem CID2293901
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)C(CO)(CO)CO)cc1
InChIInChI=1S/C14H21NO4S/c1-11-2-4-12(5-3-11)20-7-6-15-13(19)14(8-16,9-17)10-18/h2-5,16-18H,6-10H2,1H3,(H,15,19)
InChIKeyNBDWYECMXBODQO-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The IUPAC name of 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide (CID 2293901) is 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide.
What is the SMILES notation for 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The canonical SMILES for 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide is Cc1ccc(SCCNC(=O)C(CO)(CO)CO)cc1.
What is the InChIKey of 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The InChIKey is NBDWYECMXBODQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-2-4-12(5-3-11)20-7-6-15-13(19)14(8-16,9-17)10-18/h2-5,16-18H,6-10H2,1H3,(H,15,19).
What are the key properties of 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide has a molecular weight of 299.39 g/mol, XLogP of 0.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-bis(hydroxymethyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide is sourced from PubChem (CID 2293901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).