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

C20H16Cl2FN5O3S2 — CID 71716826

IUPAC5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C20H16Cl2FN5O3S2/c1-28(2)20-13(8-25-26-20)12-5-11(21)3-4-16(12)31-17-7-15(23)18(6-14(17)22)33(29,30)27-19-9-32-10-24-19/h3-10,27H,1-2H3,(H,25,26)
InChIKeyGKMUXLYFRVLHBE-UHFFFAOYSA-N
MW528.42 g/mol
LogP5.64
Rot. Bonds7

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

5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71716826) has the molecular formula C20H16Cl2FN5O3S2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71716826
Molecular FormulaC20H16Cl2FN5O3S2
Molecular Weight528.42 g/mol
Exact Mass527.01
IUPAC Name5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C20H16Cl2FN5O3S2/c1-28(2)20-13(8-25-26-20)12-5-11(21)3-4-16(12)31-17-7-15(23)18(6-14(17)22)33(29,30)27-19-9-32-10-24-19/h3-10,27H,1-2H3,(H,25,26)
InChIKeyGKMUXLYFRVLHBE-UHFFFAOYSA-N
XLogP5.64
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71716826) is 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-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-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN(C)c1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is GKMUXLYFRVLHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN5O3S2/c1-28(2)20-13(8-25-26-20)12-5-11(21)3-4-16(12)31-17-7-15(23)18(6-14(17)22)33(29,30)27-19-9-32-10-24-19/h3-10,27H,1-2H3,(H,25,26).
What are the key properties of 5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[4-chloro-2-[5-(dimethylamino)-1H-pyrazol-4-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 528.42 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71716826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).