2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide

C14H19Br2NO3S — CID 81319336

IUPAC2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCCC2O)cc1Br
InChIInChI=1S/C14H19Br2NO3S/c1-9-6-12(16)14(7-11(9)15)21(19,20)17-8-10-4-2-3-5-13(10)18/h6-7,10,13,17-18H,2-5,8H2,1H3
InChIKeyKUVOMSPGSJGJET-UHFFFAOYSA-N
MW441.19 g/mol
LogP3.35
Rot. Bonds4

About 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide

2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 81319336) has the molecular formula C14H19Br2NO3S and a molecular weight of 441.19 g/mol. Its IUPAC name is 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
PubChem CID81319336
Molecular FormulaC14H19Br2NO3S
Molecular Weight441.19 g/mol
Exact Mass438.95
IUPAC Name2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCCC2O)cc1Br
InChIInChI=1S/C14H19Br2NO3S/c1-9-6-12(16)14(7-11(9)15)21(19,20)17-8-10-4-2-3-5-13(10)18/h6-7,10,13,17-18H,2-5,8H2,1H3
InChIKeyKUVOMSPGSJGJET-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
2-bromo-4-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 64913293
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
5-bromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylthiophene-2-sulfonamide
CID 79988854
5-fluoro-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 64913291
2,4-difluoro-N-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-5-methylbenzenesulfonamide
CID 97244861
2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80708344
5-bromo-N-[(2-hydroxycyclohexyl)methyl]-2-methoxybenzenesulfonamide
CID 64913301
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794097

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide (CID 81319336) is 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC2CCCCC2O)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is KUVOMSPGSJGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3S/c1-9-6-12(16)14(7-11(9)15)21(19,20)17-8-10-4-2-3-5-13(10)18/h6-7,10,13,17-18H,2-5,8H2,1H3.
What are the key properties of 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 441.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81319336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).