4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

C27H24F2N2O5S2 — CID 167476058

IUPAC4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc3ccc(C4CCC(F)(F)CC4)cc3c2)n1
InChIInChI=1S/C27H24F2N2O5S2/c1-36-23-14-20(26(32)33)6-7-22(23)31-38(34,35)24-15-37-25(30-24)19-5-3-16-2-4-18(12-21(16)13-19)17-8-10-27(28,29)11-9-17/h2-7,12-15,17,31H,8-11H2,1H3,(H,32,33)
InChIKeyQDGDKZDIYGUVEO-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.76
Rot. Bonds7

About 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid

4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 167476058) has the molecular formula C27H24F2N2O5S2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID167476058
Molecular FormulaC27H24F2N2O5S2
Molecular Weight558.63 g/mol
Exact Mass558.11
IUPAC Name4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc3ccc(C4CCC(F)(F)CC4)cc3c2)n1
InChIInChI=1S/C27H24F2N2O5S2/c1-36-23-14-20(26(32)33)6-7-22(23)31-38(34,35)24-15-37-25(30-24)19-5-3-16-2-4-18(12-21(16)13-19)17-8-10-27(28,29)11-9-17/h2-7,12-15,17,31H,8-11H2,1H3,(H,32,33)
InChIKeyQDGDKZDIYGUVEO-UHFFFAOYSA-N
XLogP6.76
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476384
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
2-fluoro-5-methoxy-4-[[2-(4-spiro[3.5]nonan-7-ylphenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 168726330
4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
CID 167476551
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
4-[[2-(3-isocyanophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 168726500
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(fluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726427
3-methoxy-4-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476584
3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476003
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxy-N-methylsulfonylbenzamide
CID 167475461
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-N-hydroxy-3-methoxy-N-methylbenzamide
CID 167476420
4-[[2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726464

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid (CID 167476058) is 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(-c2ccc3ccc(C4CCC(F)(F)CC4)cc3c2)n1.
What is the InChIKey of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is QDGDKZDIYGUVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O5S2/c1-36-23-14-20(26(32)33)6-7-22(23)31-38(34,35)24-15-37-25(30-24)19-5-3-16-2-4-18(12-21(16)13-19)17-8-10-27(28,29)11-9-17/h2-7,12-15,17,31H,8-11H2,1H3,(H,32,33).
What are the key properties of 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid?
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 558.63 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).