4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C19H14Cl2F3N7O3S — CID 24803120

IUPAC4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1
InChIInChI=1S/C19H14Cl2F3N7O3S/c1-34-9-16-28-29-18(31(16)15-4-5-26-27-15)17-14(6-10(20)8-25-17)30-35(32,33)11-2-3-13(21)12(7-11)19(22,23)24/h2-8,30H,9H2,1H3,(H,26,27)
InChIKeyJSIOMWVRJFBANF-UHFFFAOYSA-N
MW548.33 g/mol
LogP4.33
Rot. Bonds7

About 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803120) has the molecular formula C19H14Cl2F3N7O3S and a molecular weight of 548.33 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24803120
Molecular FormulaC19H14Cl2F3N7O3S
Molecular Weight548.33 g/mol
Exact Mass547.02
IUPAC Name4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCc1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1
InChIInChI=1S/C19H14Cl2F3N7O3S/c1-34-9-16-28-29-18(31(16)15-4-5-26-27-15)17-14(6-10(20)8-25-17)30-35(32,33)11-2-3-13(21)12(7-11)19(22,23)24/h2-8,30H,9H2,1H3,(H,26,27)
InChIKeyJSIOMWVRJFBANF-UHFFFAOYSA-N
XLogP4.33
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24803120) is 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COCc1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JSIOMWVRJFBANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N7O3S/c1-34-9-16-28-29-18(31(16)15-4-5-26-27-15)17-14(6-10(20)8-25-17)30-35(32,33)11-2-3-13(21)12(7-11)19(22,23)24/h2-8,30H,9H2,1H3,(H,26,27).
What are the key properties of 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 548.33 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[5-(methoxymethyl)-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).