4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

C25H26F2N2O5S2 — CID 167475323

IUPAC4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cc2F)n1
InChIInChI=1S/C25H26F2N2O5S2/c1-25(2)8-6-14(7-9-25)15-4-5-16(18(26)10-15)23-28-22(13-35-23)36(32,33)29-20-12-19(27)17(24(30)31)11-21(20)34-3/h4-5,10-14,29H,6-9H2,1-3H3,(H,30,31)
InChIKeySSOPROONAIBZAM-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.28
Rot. Bonds7

About 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid

4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (PubChem CID 167475323) has the molecular formula C25H26F2N2O5S2 and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
PubChem CID167475323
Molecular FormulaC25H26F2N2O5S2
Molecular Weight536.62 g/mol
Exact Mass536.13
IUPAC Name4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cc2F)n1
InChIInChI=1S/C25H26F2N2O5S2/c1-25(2)8-6-14(7-9-25)15-4-5-16(18(26)10-15)23-28-22(13-35-23)36(32,33)29-20-12-19(27)17(24(30)31)11-21(20)34-3/h4-5,10-14,29H,6-9H2,1-3H3,(H,30,31)
InChIKeySSOPROONAIBZAM-UHFFFAOYSA-N
XLogP6.28
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid (CID 167475323) is 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1csc(-c2ccc(C3CCC(C)(C)CC3)cc2F)n1.
What is the InChIKey of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is SSOPROONAIBZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5S2/c1-25(2)8-6-14(7-9-25)15-4-5-16(18(26)10-15)23-28-22(13-35-23)36(32,33)29-20-12-19(27)17(24(30)31)11-21(20)34-3/h4-5,10-14,29H,6-9H2,1-3H3,(H,30,31).
What are the key properties of 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid?
4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 536.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4,4-dimethylcyclohexyl)-2-fluorophenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 167475323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).