5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C25H28F3N3O3S2 — CID 89493822

IUPAC5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O3S2/c1-16-23(35-24(29-16)30-19-7-5-3-4-6-8-19)17-9-14-21(34-2)22(15-17)36(32,33)31-20-12-10-18(11-13-20)25(26,27)28/h9-15,19,31H,3-8H2,1-2H3,(H,29,30)
InChIKeyMCRCLJQOIMXJSU-UHFFFAOYSA-N
MW539.65 g/mol
LogP7.08
Rot. Bonds7

About 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 89493822) has the molecular formula C25H28F3N3O3S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID89493822
Molecular FormulaC25H28F3N3O3S2
Molecular Weight539.65 g/mol
Exact Mass539.15
IUPAC Name5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O3S2/c1-16-23(35-24(29-16)30-19-7-5-3-4-6-8-19)17-9-14-21(34-2)22(15-17)36(32,33)31-20-12-10-18(11-13-20)25(26,27)28/h9-15,19,31H,3-8H2,1-2H3,(H,29,30)
InChIKeyMCRCLJQOIMXJSU-UHFFFAOYSA-N
XLogP7.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 89493911
[3-[[5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]-2,4-dimethylphenyl] 2,2,2-trifluoroacetate
CID 152934970
5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452634
N-(6-chloro-4-methyl-3-pyridinyl)-5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 121467275
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-N-(3-fluoro-4-methylphenyl)-2-methylbenzenesulfonamide
CID 121452709
[4-[[5-[2-(cyclopentanecarbonylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxyphenyl]sulfonylamino]phenyl] acetate
CID 71549228
5-[2-[cyclohexyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]-N-(3-fluorophenyl)-2-methoxybenzenesulfonamide
CID 121452651
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methoxyphenyl)benzenesulfinamide
CID 145359464
N-[5-[3-[(3-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 71549510
2-cyclopentyl-N-[5-[3-[(3-hydroxy-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121452726
1-tert-butyl-3-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]urea
CID 71548663
N-(3-chloro-4-methylphenyl)-5-[2-(cyclohexylmethyl)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfonamide
CID 71548812

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 89493822) is 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(-c2sc(NC3CCCCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is MCRCLJQOIMXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S2/c1-16-23(35-24(29-16)30-19-7-5-3-4-6-8-19)17-9-14-21(34-2)22(15-17)36(32,33)31-20-12-10-18(11-13-20)25(26,27)28/h9-15,19,31H,3-8H2,1-2H3,(H,29,30).
What are the key properties of 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cycloheptylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 89493822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).