(2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine

C12H19NO2S — CID 70331952

IUPAC(2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)[C@H](N)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3/t11-/m1/s1
InChIKeyYYWYKFQWYWHMQK-LLVKDONJSA-N
MW241.36 g/mol
LogP1.83
Rot. Bonds3

About (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine

(2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine (PubChem CID 70331952) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine
PubChem CID70331952
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)[C@H](N)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO2S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3/t11-/m1/s1
InChIKeyYYWYKFQWYWHMQK-LLVKDONJSA-N
XLogP1.83
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine?
The IUPAC name of (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine (CID 70331952) is (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine is CC(C)(C)[C@H](N)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine?
The InChIKey is YYWYKFQWYWHMQK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,3)11(13)9-16(14,15)10-7-5-4-6-8-10/h4-8,11H,9,13H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine?
(2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine has a molecular weight of 241.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 70331952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).