2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

C15H24BrNO3S — CID 44602067

IUPAC2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCCCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H24BrNO3S/c1-4-5-10-17(14(11-18)12(2)3)21(19,20)15-9-7-6-8-13(15)16/h6-9,12,14,18H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChIKeyBCUXLFBWRVMTLY-CQSZACIVSA-N
MW378.33 g/mol
LogP3.26
Rot. Bonds8

About 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (PubChem CID 44602067) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
PubChem CID44602067
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCCCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H24BrNO3S/c1-4-5-10-17(14(11-18)12(2)3)21(19,20)15-9-7-6-8-13(15)16/h6-9,12,14,18H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChIKeyBCUXLFBWRVMTLY-CQSZACIVSA-N
XLogP3.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (CID 44602067) is 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is CCCCN([C@H](CO)C(C)C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The InChIKey is BCUXLFBWRVMTLY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-4-5-10-17(14(11-18)12(2)3)21(19,20)15-9-7-6-8-13(15)16/h6-9,12,14,18H,4-5,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide has a molecular weight of 378.33 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 44602067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).