2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid

C23H14F9NO5S — CID 19430560

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESCN(c1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14F9NO5S/c1-33(39(36,37)15-9-13(22(27,28)29)8-14(10-15)23(30,31)32)17-11-12(21(24,25)26)6-7-19(17)38-18-5-3-2-4-16(18)20(34)35/h2-11H,1H3,(H,34,35)
InChIKeyBPKVZQWQVWDYPC-UHFFFAOYSA-N
MW587.42 g/mol
LogP7.06
Rot. Bonds6

About 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid

2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 19430560) has the molecular formula C23H14F9NO5S and a molecular weight of 587.42 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID19430560
Molecular FormulaC23H14F9NO5S
Molecular Weight587.42 g/mol
Exact Mass587.04
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
SMILESCN(c1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14F9NO5S/c1-33(39(36,37)15-9-13(22(27,28)29)8-14(10-15)23(30,31)32)17-11-12(21(24,25)26)6-7-19(17)38-18-5-3-2-4-16(18)20(34)35/h2-11H,1H3,(H,34,35)
InChIKeyBPKVZQWQVWDYPC-UHFFFAOYSA-N
XLogP7.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.42
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-(trifluoromethyl)phenoxy]-4-methoxybenzoic acid
CID 19430577
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
2-[2-(naphthalen-2-ylsulfonylamino)-4-(trifluoromethyl)phenoxy]benzoic acid
CID 15347466
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 26950715
2-[2-[(4-bromophenyl)carbamoylamino]-4-(trifluoromethyl)phenoxy]benzoic acid
CID 15291672
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965
2-(3-chlorophenoxy)-5-(trifluoromethyl)benzoic acid
CID 63512626
CID 162325333
CID 162325333
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
2-[bis(methylsulfonyl)amino]-4-(trifluoromethyl)benzoic acid
CID 91042691
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 155342907

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid (CID 19430560) is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid is CN(c1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)O)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is BPKVZQWQVWDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F9NO5S/c1-33(39(36,37)15-9-13(22(27,28)29)8-14(10-15)23(30,31)32)17-11-12(21(24,25)26)6-7-19(17)38-18-5-3-2-4-16(18)20(34)35/h2-11H,1H3,(H,34,35).
What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid?
2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 587.42 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyl-methylamino]-4-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 19430560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).