3-phenylpropane-1-sulfonamide

C9H13NO2S — CID 12574638

IUPAC3-phenylpropane-1-sulfonamide
SMILESNS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C9H13NO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)
InChIKeyMCAXOOCHYNKTRY-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.91
Rot. Bonds4

About 3-phenylpropane-1-sulfonamide

3-phenylpropane-1-sulfonamide (PubChem CID 12574638) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-phenylpropane-1-sulfonamide
PubChem CID12574638
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-phenylpropane-1-sulfonamide
SMILESNS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C9H13NO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12)
InChIKeyMCAXOOCHYNKTRY-UHFFFAOYSA-N
XLogP0.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropane-1-sulfonamide?
The IUPAC name of 3-phenylpropane-1-sulfonamide (CID 12574638) is 3-phenylpropane-1-sulfonamide.
What is the SMILES notation for 3-phenylpropane-1-sulfonamide?
The canonical SMILES for 3-phenylpropane-1-sulfonamide is NS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 3-phenylpropane-1-sulfonamide?
The InChIKey is MCAXOOCHYNKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,10,11,12).
What are the key properties of 3-phenylpropane-1-sulfonamide?
3-phenylpropane-1-sulfonamide has a molecular weight of 199.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropane-1-sulfonamide is sourced from PubChem (CID 12574638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).