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

C20H16Cl2F3N7O2S — CID 24803289

IUPAC4-chloro-N-[5-chloro-2-[5-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1
InChIInChI=1S/C20H16Cl2F3N7O2S/c1-10(2)18-29-30-19(32(18)16-5-6-27-28-16)17-15(7-11(21)9-26-17)31-35(33,34)12-3-4-14(22)13(8-12)20(23,24)25/h3-10,31H,1-2H3,(H,27,28)
InChIKeyMRPYYDJYKUEABC-UHFFFAOYSA-N
MW546.36 g/mol
LogP5.30
Rot. Bonds6

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

4-chloro-N-[5-chloro-2-[5-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803289) has the molecular formula C20H16Cl2F3N7O2S and a molecular weight of 546.36 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[5-propan-2-yl-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-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24803289
Molecular FormulaC20H16Cl2F3N7O2S
Molecular Weight546.36 g/mol
Exact Mass545.04
IUPAC Name4-chloro-N-[5-chloro-2-[5-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)c1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1
InChIInChI=1S/C20H16Cl2F3N7O2S/c1-10(2)18-29-30-19(32(18)16-5-6-27-28-16)17-15(7-11(21)9-26-17)31-35(33,34)12-3-4-14(22)13(8-12)20(23,24)25/h3-10,31H,1-2H3,(H,27,28)
InChIKeyMRPYYDJYKUEABC-UHFFFAOYSA-N
XLogP5.30
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.36
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[5-chloro-2-[5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24803289) is 4-chloro-N-[5-chloro-2-[5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is CC(C)c1nnc(-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-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MRPYYDJYKUEABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N7O2S/c1-10(2)18-29-30-19(32(18)16-5-6-27-28-16)17-15(7-11(21)9-26-17)31-35(33,34)12-3-4-14(22)13(8-12)20(23,24)25/h3-10,31H,1-2H3,(H,27,28).
What are the key properties of 4-chloro-N-[5-chloro-2-[5-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-[5-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 546.36 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[5-propan-2-yl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).