(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine

C15H21N3O2S — CID 95345902

IUPAC(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NCCS(=O)(=O)c1ccccc1)[C@@H](C)n1cccn1
InChIInChI=1S/C15H21N3O2S/c1-13(14(2)18-11-6-9-17-18)16-10-12-21(19,20)15-7-4-3-5-8-15/h3-9,11,13-14,16H,10,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyLUNCRNXCUJKABZ-UONOGXRCSA-N
MW307.42 g/mol
LogP1.90
Rot. Bonds7

About (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95345902) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95345902
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NCCS(=O)(=O)c1ccccc1)[C@@H](C)n1cccn1
InChIInChI=1S/C15H21N3O2S/c1-13(14(2)18-11-6-9-17-18)16-10-12-21(19,20)15-7-4-3-5-8-15/h3-9,11,13-14,16H,10,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyLUNCRNXCUJKABZ-UONOGXRCSA-N
XLogP1.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine (CID 95345902) is (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine is C[C@H](NCCS(=O)(=O)c1ccccc1)[C@@H](C)n1cccn1.
What is the InChIKey of (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is LUNCRNXCUJKABZ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-13(14(2)18-11-6-9-17-18)16-10-12-21(19,20)15-7-4-3-5-8-15/h3-9,11,13-14,16H,10,12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 307.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-(benzenesulfonyl)ethyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).