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

C14H18Br3NO2S — CID 114297544

IUPAC2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCCC2Br)cc1Br
InChIInChI=1S/C14H18Br3NO2S/c1-9-6-13(17)14(7-12(9)16)21(19,20)18-8-10-4-2-3-5-11(10)15/h6-7,10-11,18H,2-5,8H2,1H3
InChIKeyGKVGYYWTHIGAJX-UHFFFAOYSA-N
MW504.08 g/mol
LogP4.75
Rot. Bonds4

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

2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 114297544) has the molecular formula C14H18Br3NO2S and a molecular weight of 504.08 g/mol. Its IUPAC name is 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
PubChem CID114297544
Molecular FormulaC14H18Br3NO2S
Molecular Weight504.08 g/mol
Exact Mass500.86
IUPAC Name2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CCCCC2Br)cc1Br
InChIInChI=1S/C14H18Br3NO2S/c1-9-6-13(17)14(7-12(9)16)21(19,20)18-8-10-4-2-3-5-11(10)15/h6-7,10-11,18H,2-5,8H2,1H3
InChIKeyGKVGYYWTHIGAJX-UHFFFAOYSA-N
XLogP4.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide
CID 81326896
2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80708344
N-[(2-bromocyclohexyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 113271773
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
5-bromo-N-[(2-bromocyclohexyl)methyl]pyridine-3-sulfonamide
CID 114297590
N-[(2-bromocyclohexyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 114297585
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
N-[2-(aminomethyl)cyclopentyl]-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327839
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide (CID 114297544) is 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC2CCCCC2Br)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GKVGYYWTHIGAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br3NO2S/c1-9-6-13(17)14(7-12(9)16)21(19,20)18-8-10-4-2-3-5-11(10)15/h6-7,10-11,18H,2-5,8H2,1H3.
What are the key properties of 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 504.08 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 114297544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).