1-amino-3-(benzenesulfonyl)propan-2-one

C9H11NO3S — CID 139914819

IUPAC1-amino-3-(benzenesulfonyl)propan-2-one
SMILESNCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7,10H2
InChIKeyHHYPFVUNCLCPDI-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.01
Rot. Bonds4

About 1-amino-3-(benzenesulfonyl)propan-2-one

1-amino-3-(benzenesulfonyl)propan-2-one (PubChem CID 139914819) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-amino-3-(benzenesulfonyl)propan-2-one.

Molecular Properties

Compound Name1-amino-3-(benzenesulfonyl)propan-2-one
PubChem CID139914819
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name1-amino-3-(benzenesulfonyl)propan-2-one
SMILESNCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7,10H2
InChIKeyHHYPFVUNCLCPDI-UHFFFAOYSA-N
XLogP-0.01
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(benzenesulfonyl)propan-2-one?
The IUPAC name of 1-amino-3-(benzenesulfonyl)propan-2-one (CID 139914819) is 1-amino-3-(benzenesulfonyl)propan-2-one.
What is the SMILES notation for 1-amino-3-(benzenesulfonyl)propan-2-one?
The canonical SMILES for 1-amino-3-(benzenesulfonyl)propan-2-one is NCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-amino-3-(benzenesulfonyl)propan-2-one?
The InChIKey is HHYPFVUNCLCPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-6-8(11)7-14(12,13)9-4-2-1-3-5-9/h1-5H,6-7,10H2.
What are the key properties of 1-amino-3-(benzenesulfonyl)propan-2-one?
1-amino-3-(benzenesulfonyl)propan-2-one has a molecular weight of 213.26 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(benzenesulfonyl)propan-2-one is sourced from PubChem (CID 139914819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).