2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide

C12H15Br2NO2S — CID 113464097

IUPAC2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CC2C)cc1Br
InChIInChI=1S/C12H15Br2NO2S/c1-7-3-9(7)6-15-18(16,17)12-5-10(13)8(2)4-11(12)14/h4-5,7,9,15H,3,6H2,1-2H3
InChIKeyIJXSTSZUDFJDOB-UHFFFAOYSA-N
MW397.13 g/mol
LogP3.45
Rot. Bonds4

About 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide

2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 113464097) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
PubChem CID113464097
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Name2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC2CC2C)cc1Br
InChIInChI=1S/C12H15Br2NO2S/c1-7-3-9(7)6-15-18(16,17)12-5-10(13)8(2)4-11(12)14/h4-5,7,9,15H,3,6H2,1-2H3
InChIKeyIJXSTSZUDFJDOB-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
2,5-dibromo-4-methyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 81326902
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
2,5-dibromo-4-methyl-N-(morpholin-2-ylmethyl)benzenesulfonamide
CID 115323952
2,5-dibromo-4-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 80708344
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
2,5-dibromo-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 81435568

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide (CID 113464097) is 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC2CC2C)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is IJXSTSZUDFJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-7-3-9(7)6-15-18(16,17)12-5-10(13)8(2)4-11(12)14/h4-5,7,9,15H,3,6H2,1-2H3.
What are the key properties of 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 397.13 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 113464097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).