(2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine

C13H20BrNO2S — CID 73053480

IUPAC(2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine
SMILESCC[C@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2S/c1-3-11(2)15-8-9-18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyJGKLPYOYQHXEMX-NSHDSACASA-N
MW334.28 g/mol
LogP2.75
Rot. Bonds7

About (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine

(2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine (PubChem CID 73053480) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine
PubChem CID73053480
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name(2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine
SMILESCC[C@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2S/c1-3-11(2)15-8-9-18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1
InChIKeyJGKLPYOYQHXEMX-NSHDSACASA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine (CID 73053480) is (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine is CC[C@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
The InChIKey is JGKLPYOYQHXEMX-NSHDSACASA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-3-11(2)15-8-9-18(16,17)10-12-4-6-13(14)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine?
(2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine has a molecular weight of 334.28 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4-bromophenyl)methylsulfonyl]ethyl]butan-2-amine is sourced from PubChem (CID 73053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).