2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide

C14H19Br2NO3S — CID 65121246

IUPAC2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
SMILESCC1CCC(O)(CNS(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C14H19Br2NO3S/c1-10-4-6-14(18,7-5-10)9-17-21(19,20)13-3-2-11(15)8-12(13)16/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyXAVQVWYZHTXYOJ-UHFFFAOYSA-N
MW441.19 g/mol
LogP3.43
Rot. Bonds4

About 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide

2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide (PubChem CID 65121246) has the molecular formula C14H19Br2NO3S and a molecular weight of 441.19 g/mol. Its IUPAC name is 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
PubChem CID65121246
Molecular FormulaC14H19Br2NO3S
Molecular Weight441.19 g/mol
Exact Mass438.95
IUPAC Name2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
SMILESCC1CCC(O)(CNS(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C14H19Br2NO3S/c1-10-4-6-14(18,7-5-10)9-17-21(19,20)13-3-2-11(15)8-12(13)16/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyXAVQVWYZHTXYOJ-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-fluoro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65115559
3-bromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-2-sulfonamide
CID 65121729
2-amino-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65115511
5-bromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiophene-2-sulfonamide
CID 65121440
5-amino-2-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65115078
2-bromo-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65110234
2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122783
4-bromo-2-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzamide
CID 65119782
3-amino-4-hydroxy-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65115419
2,4-dibromo-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126545
4-bromo-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzenesulfonamide
CID 65121490
1-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]methanesulfonamide
CID 65123212

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide (CID 65121246) is 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide is CC1CCC(O)(CNS(=O)(=O)c2ccc(Br)cc2Br)CC1.
What is the InChIKey of 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide?
The InChIKey is XAVQVWYZHTXYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3S/c1-10-4-6-14(18,7-5-10)9-17-21(19,20)13-3-2-11(15)8-12(13)16/h2-3,8,10,17-18H,4-7,9H2,1H3.
What are the key properties of 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide?
2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide has a molecular weight of 441.19 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide is sourced from PubChem (CID 65121246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).