3-(benzenesulfonyl)propan-1-amine

C9H13NO2S — CID 5007910

IUPAC3-(benzenesulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H13NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKeyGHNFGRIDWGVTNH-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.81
Rot. Bonds4

About 3-(benzenesulfonyl)propan-1-amine

3-(benzenesulfonyl)propan-1-amine (PubChem CID 5007910) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propan-1-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)propan-1-amine
PubChem CID5007910
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(benzenesulfonyl)propan-1-amine
SMILESNCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H13NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKeyGHNFGRIDWGVTNH-UHFFFAOYSA-N
XLogP0.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propan-1-amine?
The IUPAC name of 3-(benzenesulfonyl)propan-1-amine (CID 5007910) is 3-(benzenesulfonyl)propan-1-amine.
What is the SMILES notation for 3-(benzenesulfonyl)propan-1-amine?
The canonical SMILES for 3-(benzenesulfonyl)propan-1-amine is NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propan-1-amine?
The InChIKey is GHNFGRIDWGVTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2.
What are the key properties of 3-(benzenesulfonyl)propan-1-amine?
3-(benzenesulfonyl)propan-1-amine has a molecular weight of 199.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propan-1-amine is sourced from PubChem (CID 5007910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).