N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide

C12H18BrNO3S — CID 71969759

IUPACN-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide
SMILESCCC(O)(CNS(=O)(=O)CC)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-3-12(15,9-14-18(16,17)4-2)10-5-7-11(13)8-6-10/h5-8,14-15H,3-4,9H2,1-2H3
InChIKeyUPWVLBWXPPFJKQ-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.99
Rot. Bonds6

About N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide

N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide (PubChem CID 71969759) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide
PubChem CID71969759
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide
SMILESCCC(O)(CNS(=O)(=O)CC)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-3-12(15,9-14-18(16,17)4-2)10-5-7-11(13)8-6-10/h5-8,14-15H,3-4,9H2,1-2H3
InChIKeyUPWVLBWXPPFJKQ-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide
CID 71969760
2-(4-bromophenyl)-1-(methylamino)butan-2-ol
CID 62773006
2-(4-bromophenyl)-1-(2-methylpropylamino)butan-2-ol
CID 62774572
N-(2-hydroxy-2-phenylbutyl)-2-methylpropane-2-sulfonamide
CID 102043543
2-(4-bromophenyl)-1-(thian-4-ylamino)butan-2-ol
CID 86779238
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol
CID 133420290
methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate
CID 133420288
4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070
4-bromo-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65111325
1-[2-(4-bromophenyl)-2-hydroxybutyl]-3-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 166220589
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]ethanesulfonamide
CID 110787933

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide (CID 71969759) is N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide is CCC(O)(CNS(=O)(=O)CC)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide?
The InChIKey is UPWVLBWXPPFJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-3-12(15,9-14-18(16,17)4-2)10-5-7-11(13)8-6-10/h5-8,14-15H,3-4,9H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide?
N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide is sourced from PubChem (CID 71969759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).