3-amino-1-(benzenesulfonyl)propan-1-one

C9H11NO3S — CID 87478542

IUPAC3-amino-1-(benzenesulfonyl)propan-1-one
SMILESNCCC(=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c10-7-6-9(11)14(12,13)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKeyNDWVFMTZXHNHQV-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.34
Rot. Bonds3

About 3-amino-1-(benzenesulfonyl)propan-1-one

3-amino-1-(benzenesulfonyl)propan-1-one (PubChem CID 87478542) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-amino-1-(benzenesulfonyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(benzenesulfonyl)propan-1-one
PubChem CID87478542
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-amino-1-(benzenesulfonyl)propan-1-one
SMILESNCCC(=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c10-7-6-9(11)14(12,13)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKeyNDWVFMTZXHNHQV-UHFFFAOYSA-N
XLogP0.34
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(benzenesulfonyl)propan-1-one?
The IUPAC name of 3-amino-1-(benzenesulfonyl)propan-1-one (CID 87478542) is 3-amino-1-(benzenesulfonyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(benzenesulfonyl)propan-1-one?
The canonical SMILES for 3-amino-1-(benzenesulfonyl)propan-1-one is NCCC(=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-amino-1-(benzenesulfonyl)propan-1-one?
The InChIKey is NDWVFMTZXHNHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-7-6-9(11)14(12,13)8-4-2-1-3-5-8/h1-5H,6-7,10H2.
What are the key properties of 3-amino-1-(benzenesulfonyl)propan-1-one?
3-amino-1-(benzenesulfonyl)propan-1-one has a molecular weight of 213.26 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(benzenesulfonyl)propan-1-one is sourced from PubChem (CID 87478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).