2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H12Br2F3NO2S — CID 81435821

IUPAC2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(CC(F)(F)F)C2CC2)cc1Br
InChIInChI=1S/C12H12Br2F3NO2S/c1-7-4-10(14)11(5-9(7)13)21(19,20)18(8-2-3-8)6-12(15,16)17/h4-5,8H,2-3,6H2,1H3
InChIKeyODYMLTNXTIOUPN-UHFFFAOYSA-N
MW451.10 g/mol
LogP4.24
Rot. Bonds4

About 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 81435821) has the molecular formula C12H12Br2F3NO2S and a molecular weight of 451.10 g/mol. Its IUPAC name is 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID81435821
Molecular FormulaC12H12Br2F3NO2S
Molecular Weight451.10 g/mol
Exact Mass448.89
IUPAC Name2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(CC(F)(F)F)C2CC2)cc1Br
InChIInChI=1S/C12H12Br2F3NO2S/c1-7-4-10(14)11(5-9(7)13)21(19,20)18(8-2-3-8)6-12(15,16)17/h4-5,8H,2-3,6H2,1H3
InChIKeyODYMLTNXTIOUPN-UHFFFAOYSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.10
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 81435821) is 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)N(CC(F)(F)F)C2CC2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is ODYMLTNXTIOUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F3NO2S/c1-7-4-10(14)11(5-9(7)13)21(19,20)18(8-2-3-8)6-12(15,16)17/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 451.10 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 81435821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).