N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide

C26H23F6N5O3S — CID 123370032

IUPACN-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(n2cnnc2)C1)c1cc(-c2ccc3ccc(OCC(F)(F)F)nc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23F6N5O3S/c27-25(28,29)13-40-24-7-6-16-4-5-17(10-23(16)35-24)18-8-19(26(30,31)32)11-22(9-18)41(38,39)36-20-2-1-3-21(12-20)37-14-33-34-15-37/h4-11,14-15,20-21,36H,1-3,12-13H2
InChIKeySSYOKCFWXMQALO-UHFFFAOYSA-N
MW599.56 g/mol
LogP5.92
Rot. Bonds7

About N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide

N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 123370032) has the molecular formula C26H23F6N5O3S and a molecular weight of 599.56 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID123370032
Molecular FormulaC26H23F6N5O3S
Molecular Weight599.56 g/mol
Exact Mass599.14
IUPAC NameN-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(n2cnnc2)C1)c1cc(-c2ccc3ccc(OCC(F)(F)F)nc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23F6N5O3S/c27-25(28,29)13-40-24-7-6-16-4-5-17(10-23(16)35-24)18-8-19(26(30,31)32)11-22(9-18)41(38,39)36-20-2-1-3-21(12-20)37-14-33-34-15-37/h4-11,14-15,20-21,36H,1-3,12-13H2
InChIKeySSYOKCFWXMQALO-UHFFFAOYSA-N
XLogP5.92
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 123370032) is N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC1CCCC(n2cnnc2)C1)c1cc(-c2ccc3ccc(OCC(F)(F)F)nc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SSYOKCFWXMQALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N5O3S/c27-25(28,29)13-40-24-7-6-16-4-5-17(10-23(16)35-24)18-8-19(26(30,31)32)11-22(9-18)41(38,39)36-20-2-1-3-21(12-20)37-14-33-34-15-37/h4-11,14-15,20-21,36H,1-3,12-13H2.
What are the key properties of N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide?
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 599.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123370032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).