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

C12H15BrF3NO2S — CID 61216605

IUPAC2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c1-8(2)17(7-12(14,15)16)20(18,19)11-5-4-9(3)6-10(11)13/h4-6,8H,7H2,1-3H3
InChIKeyIQJLUMSAFPURDH-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.72
Rot. Bonds4

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

2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61216605) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61216605
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC Name2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c1-8(2)17(7-12(14,15)16)20(18,19)11-5-4-9(3)6-10(11)13/h4-6,8H,7H2,1-3H3
InChIKeyIQJLUMSAFPURDH-UHFFFAOYSA-N
XLogP3.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61216605) is 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(F)(F)F)C(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is IQJLUMSAFPURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-8(2)17(7-12(14,15)16)20(18,19)11-5-4-9(3)6-10(11)13/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61216605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).