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

C24H17ClF3N5O3S — CID 71718716

IUPACN-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3Cl)cc2C#N)cc1
InChIInChI=1S/C24H17ClF3N5O3S/c1-2-33-20(13-22(31-33)24(26,27)28)15-5-7-17(8-6-15)36-21-10-9-18(12-16(21)14-29)37(34,35)32-23-19(25)4-3-11-30-23/h3-13H,2H2,1H3,(H,30,32)
InChIKeyMJYIYWCGERMPQF-UHFFFAOYSA-N
MW547.95 g/mol
LogP6.10
Rot. Bonds7

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

N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide (PubChem CID 71718716) has the molecular formula C24H17ClF3N5O3S and a molecular weight of 547.95 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide
PubChem CID71718716
Molecular FormulaC24H17ClF3N5O3S
Molecular Weight547.95 g/mol
Exact Mass547.07
IUPAC NameN-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide
SMILESCCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3Cl)cc2C#N)cc1
InChIInChI=1S/C24H17ClF3N5O3S/c1-2-33-20(13-22(31-33)24(26,27)28)15-5-7-17(8-6-15)36-21-10-9-18(12-16(21)14-29)37(34,35)32-23-19(25)4-3-11-30-23/h3-13H,2H2,1H3,(H,30,32)
InChIKeyMJYIYWCGERMPQF-UHFFFAOYSA-N
XLogP6.10
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide?
The IUPAC name of N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide (CID 71718716) is N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide is CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3Cl)cc2C#N)cc1.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide?
The InChIKey is MJYIYWCGERMPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O3S/c1-2-33-20(13-22(31-33)24(26,27)28)15-5-7-17(8-6-15)36-21-10-9-18(12-16(21)14-29)37(34,35)32-23-19(25)4-3-11-30-23/h3-13H,2H2,1H3,(H,30,32).
What are the key properties of N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide?
N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide has a molecular weight of 547.95 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyridinyl)-3-cyano-4-[4-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71718716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).