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

C24H23F3N2O6S2 — CID 167475499

IUPAC3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(OC(F)(F)F)CC3)cc2)n1
InChIInChI=1S/C24H23F3N2O6S2/c1-34-20-12-17(23(30)31)8-11-19(20)29-37(32,33)21-13-36-22(28-21)16-4-2-14(3-5-16)15-6-9-18(10-7-15)35-24(25,26)27/h2-5,8,11-13,15,18,29H,6-7,9-10H2,1H3,(H,30,31)
InChIKeyCYMWMPSCVQCPQF-UHFFFAOYSA-N
MW556.58 g/mol
LogP5.88
Rot. Bonds8

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

3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167475499) has the molecular formula C24H23F3N2O6S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167475499
Molecular FormulaC24H23F3N2O6S2
Molecular Weight556.58 g/mol
Exact Mass556.09
IUPAC Name3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(OC(F)(F)F)CC3)cc2)n1
InChIInChI=1S/C24H23F3N2O6S2/c1-34-20-12-17(23(30)31)8-11-19(20)29-37(32,33)21-13-36-22(28-21)16-4-2-14(3-5-16)15-6-9-18(10-7-15)35-24(25,26)27/h2-5,8,11-13,15,18,29H,6-7,9-10H2,1H3,(H,30,31)
InChIKeyCYMWMPSCVQCPQF-UHFFFAOYSA-N
XLogP5.88
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167475499) is 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(OC(F)(F)F)CC3)cc2)n1.
What is the InChIKey of 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is CYMWMPSCVQCPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O6S2/c1-34-20-12-17(23(30)31)8-11-19(20)29-37(32,33)21-13-36-22(28-21)16-4-2-14(3-5-16)15-6-9-18(10-7-15)35-24(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-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 556.58 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).