3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide

C25H17F6N5O3S — CID 71717507

IUPAC3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2C#N)cc1
InChIInChI=1S/C25H17F6N5O3S/c1-2-36-20(12-22(34-36)25(29,30)31)15-3-6-18(7-4-15)39-21-9-8-19(11-16(21)13-32)40(37,38)35-23-10-5-17(14-33-23)24(26,27)28/h3-12,14H,2H2,1H3,(H,33,35)
InChIKeyCRHXWMSKZWTNSL-UHFFFAOYSA-N
MW581.50 g/mol
LogP6.47
Rot. Bonds7

About 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide

3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (PubChem CID 71717507) has the molecular formula C25H17F6N5O3S and a molecular weight of 581.50 g/mol. Its IUPAC name is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
PubChem CID71717507
Molecular FormulaC25H17F6N5O3S
Molecular Weight581.50 g/mol
Exact Mass581.10
IUPAC Name3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2C#N)cc1
InChIInChI=1S/C25H17F6N5O3S/c1-2-36-20(12-22(34-36)25(29,30)31)15-3-6-18(7-4-15)39-21-9-8-19(11-16(21)13-32)40(37,38)35-23-10-5-17(14-33-23)24(26,27)28/h3-12,14H,2H2,1H3,(H,33,35)
InChIKeyCRHXWMSKZWTNSL-UHFFFAOYSA-N
XLogP6.47
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyano-N-(5-cyano-2-pyridinyl)-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide
CID 71716284
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
3-cyano-4-(3-ethoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009967
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
3-cyano-4-(2-fluoro-5-methoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009989
4-[2-chloro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71718087
3-cyano-4-(2,3-difluoro-4-methylphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009961
4-propyl-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 112773266
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
CID 118009915
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
CID 71716914
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
CID 118009963
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (CID 71717507) is 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2C#N)cc1.
What is the InChIKey of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is CRHXWMSKZWTNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O3S/c1-2-36-20(12-22(34-36)25(29,30)31)15-3-6-18(7-4-15)39-21-9-8-19(11-16(21)13-32)40(37,38)35-23-10-5-17(14-33-23)24(26,27)28/h3-12,14H,2H2,1H3,(H,33,35).
What are the key properties of 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 581.50 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 71717507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).