3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide

C11H16BrNO2S — CID 92510419

IUPAC3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
SMILESCCC[C@H](C)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-5-9(2)13-16(14,15)11-7-4-6-10(12)8-11/h4,6-9,13H,3,5H2,1-2H3/t9-/m0/s1
InChIKeyUNAFXJVTBWWYSY-VIFPVBQESA-N
MW306.23 g/mol
LogP2.92
Rot. Bonds5

About 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide

3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide (PubChem CID 92510419) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
PubChem CID92510419
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
SMILESCCC[C@H](C)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H16BrNO2S/c1-3-5-9(2)13-16(14,15)11-7-4-6-10(12)8-11/h4,6-9,13H,3,5H2,1-2H3/t9-/m0/s1
InChIKeyUNAFXJVTBWWYSY-VIFPVBQESA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-[(2S)-5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 8716846
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
N-pentan-2-yl-3-propanoylbenzenesulfonamide
CID 60872867
2-amino-4-bromo-N-pentan-2-ylbenzenesulfonamide
CID 43258160
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
1-bromo-3-[1-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 118627455
3-bromo-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 60639559
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide (CID 92510419) is 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide is CCC[C@H](C)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide?
The InChIKey is UNAFXJVTBWWYSY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-3-5-9(2)13-16(14,15)11-7-4-6-10(12)8-11/h4,6-9,13H,3,5H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide?
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide has a molecular weight of 306.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 92510419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).