N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C19H21BrF3NO3S — CID 25167951

IUPACN-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2ccc(Br)c(C)c2)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H21BrF3NO3S/c1-11-7-13(3)18(14(4)8-11)28(25,26)24-17(19(21,22)23)10-27-15-5-6-16(20)12(2)9-15/h5-9,17,24H,10H2,1-4H3
InChIKeyCOINKIRJRKSVQV-UHFFFAOYSA-N
MW480.35 g/mol
LogP4.97
Rot. Bonds6

About N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25167951) has the molecular formula C19H21BrF3NO3S and a molecular weight of 480.35 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25167951
Molecular FormulaC19H21BrF3NO3S
Molecular Weight480.35 g/mol
Exact Mass479.04
IUPAC NameN-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2ccc(Br)c(C)c2)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H21BrF3NO3S/c1-11-7-13(3)18(14(4)8-11)28(25,26)24-17(19(21,22)23)10-27-15-5-6-16(20)12(2)9-15/h5-9,17,24H,10H2,1-4H3
InChIKeyCOINKIRJRKSVQV-UHFFFAOYSA-N
XLogP4.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-bromophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25169426
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684
N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168090
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
CID 25161194
N-[3-(4-chloro-2-cyanophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167956
2-[(4-bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366836
N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
N-[3-(4-bromophenoxy)-1,1,1-trifluoro-2-iodopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 69044673
3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
CID 83134690
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylanilino)propan-2-yl]benzenesulfonamide
CID 59203613

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25167951) is N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(COc2ccc(Br)c(C)c2)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is COINKIRJRKSVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3NO3S/c1-11-7-13(3)18(14(4)8-11)28(25,26)24-17(19(21,22)23)10-27-15-5-6-16(20)12(2)9-15/h5-9,17,24H,10H2,1-4H3.
What are the key properties of N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 480.35 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25167951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).