3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

C24H23F3N2O5S2 — CID 167475364

IUPAC3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(C3CCC(C(F)(F)F)CC3)cc2)s1
InChIInChI=1S/C24H23F3N2O5S2/c1-34-20-12-17(23(30)31)8-11-19(20)29-36(32,33)21-13-28-22(35-21)16-4-2-14(3-5-16)15-6-9-18(10-7-15)24(25,26)27/h2-5,8,11-13,15,18,29H,6-7,9-10H2,1H3,(H,30,31)
InChIKeyKYMXIKUXBLKROC-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.15
Rot. Bonds7

About 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 167475364) has the molecular formula C24H23F3N2O5S2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID167475364
Molecular FormulaC24H23F3N2O5S2
Molecular Weight540.59 g/mol
Exact Mass540.10
IUPAC Name3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(C3CCC(C(F)(F)F)CC3)cc2)s1
InChIInChI=1S/C24H23F3N2O5S2/c1-34-20-12-17(23(30)31)8-11-19(20)29-36(32,33)21-13-28-22(35-21)16-4-2-14(3-5-16)15-6-9-18(10-7-15)24(25,26)27/h2-5,8,11-13,15,18,29H,6-7,9-10H2,1H3,(H,30,31)
InChIKeyKYMXIKUXBLKROC-UHFFFAOYSA-N
XLogP6.15
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (CID 167475364) is 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(C3CCC(C(F)(F)F)CC3)cc2)s1.
What is the InChIKey of 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is KYMXIKUXBLKROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5S2/c1-34-20-12-17(23(30)31)8-11-19(20)29-36(32,33)21-13-28-22(35-21)16-4-2-14(3-5-16)15-6-9-18(10-7-15)24(25,26)27/h2-5,8,11-13,15,18,29H,6-7,9-10H2,1H3,(H,30,31).
What are the key properties of 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 540.59 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).