5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C19H15Cl2FN6O3S2 — CID 71716221

IUPAC5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIInChI=1S/C19H15Cl2FN6O3S2/c1-28(2)18-12(8-23-25-18)11-5-10(20)3-4-15(11)31-16-7-14(22)17(6-13(16)21)33(29,30)27-19-26-24-9-32-19/h3-9H,1-2H3,(H,23,25)(H,26,27)
InChIKeyBLKKLBLCBDZVRE-UHFFFAOYSA-N
MW529.41 g/mol
LogP5.03
Rot. Bonds7

About 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71716221) has the molecular formula C19H15Cl2FN6O3S2 and a molecular weight of 529.41 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71716221
Molecular FormulaC19H15Cl2FN6O3S2
Molecular Weight529.41 g/mol
Exact Mass528.00
IUPAC Name5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIInChI=1S/C19H15Cl2FN6O3S2/c1-28(2)18-12(8-23-25-18)11-5-10(20)3-4-15(11)31-16-7-14(22)17(6-13(16)21)33(29,30)27-19-26-24-9-32-19/h3-9H,1-2H3,(H,23,25)(H,26,27)
InChIKeyBLKKLBLCBDZVRE-UHFFFAOYSA-N
XLogP5.03
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71716221) is 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is CN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is BLKKLBLCBDZVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN6O3S2/c1-28(2)18-12(8-23-25-18)11-5-10(20)3-4-15(11)31-16-7-14(22)17(6-13(16)21)33(29,30)27-19-26-24-9-32-19/h3-9H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 529.41 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).