2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide

C15H22BrNO3S — CID 75431366

IUPAC2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(CO)CCCCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO3S/c1-12-5-6-14(13(16)9-12)21(19,20)17-10-15(11-18)7-3-2-4-8-15/h5-6,9,17-18H,2-4,7-8,10-11H2,1H3
InChIKeyPYFZTISXNIDIPL-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.98
Rot. Bonds5

About 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide

2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 75431366) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
PubChem CID75431366
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(CO)CCCCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO3S/c1-12-5-6-14(13(16)9-12)21(19,20)17-10-15(11-18)7-3-2-4-8-15/h5-6,9,17-18H,2-4,7-8,10-11H2,1H3
InChIKeyPYFZTISXNIDIPL-UHFFFAOYSA-N
XLogP2.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-methylbenzenesulfonamide
CID 115755603
5-amino-2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
CID 103965250
5-amino-4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 114625986
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzenesulfonamide
CID 115755627
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 43245132
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115357869
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110416813
2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylbenzenesulfonamide
CID 107165035
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
4-[[1-(hydroxymethyl)cyclopentyl]methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 115358240
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,4-dimethoxybenzenesulfonamide
CID 110416815

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide (CID 75431366) is 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(CO)CCCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is PYFZTISXNIDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-12-5-6-14(13(16)9-12)21(19,20)17-10-15(11-18)7-3-2-4-8-15/h5-6,9,17-18H,2-4,7-8,10-11H2,1H3.
What are the key properties of 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide?
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 376.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 75431366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).