4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

C13H20BrNO3S — CID 55208489

IUPAC4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO3S/c1-3-12(4-2)15(9-10-16)19(17,18)13-7-5-11(14)6-8-13/h5-8,12,16H,3-4,9-10H2,1-2H3
InChIKeyDLMWQWHXPDMWQS-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.62
Rot. Bonds7

About 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 55208489) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID55208489
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO3S/c1-3-12(4-2)15(9-10-16)19(17,18)13-7-5-11(14)6-8-13/h5-8,12,16H,3-4,9-10H2,1-2H3
InChIKeyDLMWQWHXPDMWQS-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854
3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 54999331
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634
N-(2-aminoethyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 63764894
5-cyano-N-(2-hydroxyethyl)-N-pentan-3-ylthiophene-2-sulfonamide
CID 106267815
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285
3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 107343425
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
2,5-dibromo-N-(2-chloroethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63400840
ethyl 4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 43574674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (CID 55208489) is 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCO)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is DLMWQWHXPDMWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-3-12(4-2)15(9-10-16)19(17,18)13-7-5-11(14)6-8-13/h5-8,12,16H,3-4,9-10H2,1-2H3.
What are the key properties of 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 55208489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).