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

C12H14Br2F3NO2S — CID 81434585

IUPAC2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(CC(F)(F)F)C(C)C)cc1Br
InChIInChI=1S/C12H14Br2F3NO2S/c1-7(2)18(6-12(15,16)17)21(19,20)11-5-9(13)8(3)4-10(11)14/h4-5,7H,6H2,1-3H3
InChIKeyWOYXNDCRZXSFIZ-UHFFFAOYSA-N
MW453.12 g/mol
LogP4.48
Rot. Bonds4

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

2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 81434585) has the molecular formula C12H14Br2F3NO2S and a molecular weight of 453.12 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID81434585
Molecular FormulaC12H14Br2F3NO2S
Molecular Weight453.12 g/mol
Exact Mass450.91
IUPAC Name2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)N(CC(F)(F)F)C(C)C)cc1Br
InChIInChI=1S/C12H14Br2F3NO2S/c1-7(2)18(6-12(15,16)17)21(19,20)11-5-9(13)8(3)4-10(11)14/h4-5,7H,6H2,1-3H3
InChIKeyWOYXNDCRZXSFIZ-UHFFFAOYSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.12
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 81434585) is 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)N(CC(F)(F)F)C(C)C)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is WOYXNDCRZXSFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2F3NO2S/c1-7(2)18(6-12(15,16)17)21(19,20)11-5-9(13)8(3)4-10(11)14/h4-5,7H,6H2,1-3H3.
What are the key properties of 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 453.12 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 81434585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).