2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide

C12H14Br3NO2S — CID 81326896

IUPAC2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC2CCCC2Br)cc1Br
InChIInChI=1S/C12H14Br3NO2S/c1-7-5-10(15)12(6-9(7)14)19(17,18)16-11-4-2-3-8(11)13/h5-6,8,11,16H,2-4H2,1H3
InChIKeyITZUKAKCOGSRJM-UHFFFAOYSA-N
MW476.03 g/mol
LogP4.11
Rot. Bonds3

About 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide (PubChem CID 81326896) has the molecular formula C12H14Br3NO2S and a molecular weight of 476.03 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide
PubChem CID81326896
Molecular FormulaC12H14Br3NO2S
Molecular Weight476.03 g/mol
Exact Mass472.83
IUPAC Name2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC2CCCC2Br)cc1Br
InChIInChI=1S/C12H14Br3NO2S/c1-7-5-10(15)12(6-9(7)14)19(17,18)16-11-4-2-3-8(11)13/h5-6,8,11,16H,2-4H2,1H3
InChIKeyITZUKAKCOGSRJM-UHFFFAOYSA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.03
LogP ≤ 54.11
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

N-[2-(aminomethyl)cyclopentyl]-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327839
2,5-dibromo-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 81435568
2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
N-(2-bromocyclohexyl)-2,5-dimethylbenzenesulfonamide
CID 114297356
2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
CID 115698659
2,5-dibromo-N-(1,3-dimethylpiperidin-4-yl)-4-methylbenzenesulfonamide
CID 115698504
N-[2-(aminomethyl)cyclohexyl]-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119986113
N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
3-bromo-N-(2-bromocyclopentyl)-4-chlorobenzenesulfonamide
CID 106606229
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
N-(2-bromocyclopentyl)-2-fluorobenzenesulfonamide
CID 80662243
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide (CID 81326896) is 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NC2CCCC2Br)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide?
The InChIKey is ITZUKAKCOGSRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3NO2S/c1-7-5-10(15)12(6-9(7)14)19(17,18)16-11-4-2-3-8(11)13/h5-6,8,11,16H,2-4H2,1H3.
What are the key properties of 2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide has a molecular weight of 476.03 g/mol, XLogP of 4.11, 3 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-bromocyclopentyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81326896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).