4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid

C26H24F3NO5S — CID 167476551

IUPAC4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c1F
InChIInChI=1S/C26H24F3NO5S/c1-35-22-15-19(25(31)32)9-10-21(22)30-36(33,34)23-4-2-3-20(24(23)27)18-7-5-16(6-8-18)17-11-13-26(28,29)14-12-17/h2-10,15,17,30H,11-14H2,1H3,(H,31,32)
InChIKeyQGEAEPGWQNOULQ-UHFFFAOYSA-N
MW519.54 g/mol
LogP6.29
Rot. Bonds7

About 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid

4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid (PubChem CID 167476551) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
PubChem CID167476551
Molecular FormulaC26H24F3NO5S
Molecular Weight519.54 g/mol
Exact Mass519.13
IUPAC Name4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1cccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c1F
InChIInChI=1S/C26H24F3NO5S/c1-35-22-15-19(25(31)32)9-10-21(22)30-36(33,34)23-4-2-3-20(24(23)27)18-7-5-16(6-8-18)17-11-13-26(28,29)14-12-17/h2-10,15,17,30H,11-14H2,1H3,(H,31,32)
InChIKeyQGEAEPGWQNOULQ-UHFFFAOYSA-N
XLogP6.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.54
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid (CID 167476551) is 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1cccc(-c2ccc(C3CCC(F)(F)CC3)cc2)c1F.
What is the InChIKey of 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid?
The InChIKey is QGEAEPGWQNOULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c1-35-22-15-19(25(31)32)9-10-21(22)30-36(33,34)23-4-2-3-20(24(23)27)18-7-5-16(6-8-18)17-11-13-26(28,29)14-12-17/h2-10,15,17,30H,11-14H2,1H3,(H,31,32).
What are the key properties of 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid?
4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid has a molecular weight of 519.54 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).