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

C17H9BrCl2F3N7O2S — CID 24803620

IUPACN-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1-c1nncn1-c1[nH]ncc1Br)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H9BrCl2F3N7O2S/c18-11-6-25-27-15(11)30-7-26-28-16(30)14-13(3-8(19)5-24-14)29-33(31,32)9-1-2-12(20)10(4-9)17(21,22)23/h1-7,29H,(H,25,27)
InChIKeyGNFUQAKIFCFPRI-UHFFFAOYSA-N
MW583.18 g/mol
LogP4.94
Rot. Bonds5

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

N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803620) has the molecular formula C17H9BrCl2F3N7O2S and a molecular weight of 583.18 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID24803620
Molecular FormulaC17H9BrCl2F3N7O2S
Molecular Weight583.18 g/mol
Exact Mass580.91
IUPAC NameN-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1-c1nncn1-c1[nH]ncc1Br)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H9BrCl2F3N7O2S/c18-11-6-25-27-15(11)30-7-26-28-16(30)14-13(3-8(19)5-24-14)29-33(31,32)9-1-2-12(20)10(4-9)17(21,22)23/h1-7,29H,(H,25,27)
InChIKeyGNFUQAKIFCFPRI-UHFFFAOYSA-N
XLogP4.94
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.18
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 24803620) is N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1-c1nncn1-c1[nH]ncc1Br)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GNFUQAKIFCFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrCl2F3N7O2S/c18-11-6-25-27-15(11)30-7-26-28-16(30)14-13(3-8(19)5-24-14)29-33(31,32)9-1-2-12(20)10(4-9)17(21,22)23/h1-7,29H,(H,25,27).
What are the key properties of N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 583.18 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).