2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid

C31H30F4N2O5S2 — CID 167475415

IUPAC2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccc2sc(-c3ccc(C4CCC(C(C)C)CC4)cc3C(F)(F)F)nc2c1
InChIInChI=1S/C31H30F4N2O5S2/c1-16(2)17-4-6-18(7-5-17)19-8-10-21(23(12-19)31(33,34)35)29-36-26-13-20(9-11-28(26)43-29)44(40,41)37-25-15-24(32)22(30(38)39)14-27(25)42-3/h8-18,37H,4-7H2,1-3H3,(H,38,39)
InChIKeyAGMYCYUVFZNLHL-UHFFFAOYSA-N
MW650.72 g/mol
LogP8.56
Rot. Bonds8

About 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid

2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 167475415) has the molecular formula C31H30F4N2O5S2 and a molecular weight of 650.72 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID167475415
Molecular FormulaC31H30F4N2O5S2
Molecular Weight650.72 g/mol
Exact Mass650.15
IUPAC Name2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccc2sc(-c3ccc(C4CCC(C(C)C)CC4)cc3C(F)(F)F)nc2c1
InChIInChI=1S/C31H30F4N2O5S2/c1-16(2)17-4-6-18(7-5-17)19-8-10-21(23(12-19)31(33,34)35)29-36-26-13-20(9-11-28(26)43-29)44(40,41)37-25-15-24(32)22(30(38)39)14-27(25)42-3/h8-18,37H,4-7H2,1-3H3,(H,38,39)
InChIKeyAGMYCYUVFZNLHL-UHFFFAOYSA-N
XLogP8.56
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid (CID 167475415) is 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)c(F)cc1NS(=O)(=O)c1ccc2sc(-c3ccc(C4CCC(C(C)C)CC4)cc3C(F)(F)F)nc2c1.
What is the InChIKey of 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is AGMYCYUVFZNLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N2O5S2/c1-16(2)17-4-6-18(7-5-17)19-8-10-21(23(12-19)31(33,34)35)29-36-26-13-20(9-11-28(26)43-29)44(40,41)37-25-15-24(32)22(30(38)39)14-27(25)42-3/h8-18,37H,4-7H2,1-3H3,(H,38,39).
What are the key properties of 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid?
2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 650.72 g/mol, XLogP of 8.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-[[2-[4-(4-propan-2-ylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).