2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide

C14H22BrNO3S — CID 83146874

IUPAC2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(CO)cc1Br)C(C)(C)C
InChIInChI=1S/C14H22BrNO3S/c1-10(14(2,3)4)8-16-20(18,19)13-6-5-11(9-17)7-12(13)15/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeyYCMNUVZAOBBMJX-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.90
Rot. Bonds5

About 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide

2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide (PubChem CID 83146874) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
PubChem CID83146874
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc(CO)cc1Br)C(C)(C)C
InChIInChI=1S/C14H22BrNO3S/c1-10(14(2,3)4)8-16-20(18,19)13-6-5-11(9-17)7-12(13)15/h5-7,10,16-17H,8-9H2,1-4H3
InChIKeyYCMNUVZAOBBMJX-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-[cyclopropyl(methyl)amino]propyl]-4-(hydroxymethyl)benzenesulfonamide
CID 106013854
4-(aminomethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 106997096
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145540
2,4-dibromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232776
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355
2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718
3-bromo-4-methoxy-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966879
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)furan-3-sulfonamide
CID 83147038
4-amino-2-bromo-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65036761
2,4-dibromo-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824508
2-bromo-4-(hydroxymethyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106377879

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide (CID 83146874) is 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide is CC(CNS(=O)(=O)c1ccc(CO)cc1Br)C(C)(C)C.
What is the InChIKey of 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is YCMNUVZAOBBMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-10(14(2,3)4)8-16-20(18,19)13-6-5-11(9-17)7-12(13)15/h5-7,10,16-17H,8-9H2,1-4H3.
What are the key properties of 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 83146874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).