3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide

C13H21NO3S — CID 123152147

IUPAC3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide
SMILESCCC(NS(=O)(=O)CCCO)c1ccccc1C
InChIInChI=1S/C13H21NO3S/c1-3-13(12-8-5-4-7-11(12)2)14-18(16,17)10-6-9-15/h4-5,7-8,13-15H,3,6,9-10H2,1-2H3
InChIKeyVKVNNTCFANSXED-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.75
Rot. Bonds7

About 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide

3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide (PubChem CID 123152147) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide
PubChem CID123152147
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide
SMILESCCC(NS(=O)(=O)CCCO)c1ccccc1C
InChIInChI=1S/C13H21NO3S/c1-3-13(12-8-5-4-7-11(12)2)14-18(16,17)10-6-9-15/h4-5,7-8,13-15H,3,6,9-10H2,1-2H3
InChIKeyVKVNNTCFANSXED-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide?
The IUPAC name of 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide (CID 123152147) is 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide.
What is the SMILES notation for 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide?
The canonical SMILES for 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide is CCC(NS(=O)(=O)CCCO)c1ccccc1C.
What is the InChIKey of 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide?
The InChIKey is VKVNNTCFANSXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-13(12-8-5-4-7-11(12)2)14-18(16,17)10-6-9-15/h4-5,7-8,13-15H,3,6,9-10H2,1-2H3.
What are the key properties of 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide?
3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[1-(2-methylphenyl)propyl]propane-1-sulfonamide is sourced from PubChem (CID 123152147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).