3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C25H26F3N3O4S2 — CID 168726425

IUPAC3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCC1(C)CCC(c2ccc(-c3nc(S(=O)(=O)Nc4ccc(C(=O)O)cc4N)cs3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H26F3N3O4S2/c1-24(2)9-7-14(8-10-24)15-3-5-17(18(11-15)25(26,27)28)22-30-21(13-36-22)37(34,35)31-20-6-4-16(23(32)33)12-19(20)29/h3-6,11-14,31H,7-10,29H2,1-2H3,(H,32,33)
InChIKeyDCCPXFCOBLRNCG-UHFFFAOYSA-N
MW553.63 g/mol
LogP6.59
Rot. Bonds6

About 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 168726425) has the molecular formula C25H26F3N3O4S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID168726425
Molecular FormulaC25H26F3N3O4S2
Molecular Weight553.63 g/mol
Exact Mass553.13
IUPAC Name3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCC1(C)CCC(c2ccc(-c3nc(S(=O)(=O)Nc4ccc(C(=O)O)cc4N)cs3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H26F3N3O4S2/c1-24(2)9-7-14(8-10-24)15-3-5-17(18(11-15)25(26,27)28)22-30-21(13-36-22)37(34,35)31-20-6-4-16(23(32)33)12-19(20)29/h3-6,11-14,31H,7-10,29H2,1-2H3,(H,32,33)
InChIKeyDCCPXFCOBLRNCG-UHFFFAOYSA-N
XLogP6.59
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 168726425) is 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is CC1(C)CCC(c2ccc(-c3nc(S(=O)(=O)Nc4ccc(C(=O)O)cc4N)cs3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is DCCPXFCOBLRNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4S2/c1-24(2)9-7-14(8-10-24)15-3-5-17(18(11-15)25(26,27)28)22-30-21(13-36-22)37(34,35)31-20-6-4-16(23(32)33)12-19(20)29/h3-6,11-14,31H,7-10,29H2,1-2H3,(H,32,33).
What are the key properties of 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 553.63 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-[4-(4,4-dimethylcyclohexyl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 168726425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).