2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H18FN5O2S2 — CID 87145437

IUPAC2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(-n2nc(C)cc2Nc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)c1
InChIInChI=1S/C20H18FN5O2S2/c1-13-4-3-5-16(10-13)26-19(11-14(2)24-26)23-15-6-7-18(17(21)12-15)30(27,28)25-20-22-8-9-29-20/h3-12,23H,1-2H3,(H,22,25)
InChIKeyQLEDZDHEKLTBCI-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.63
Rot. Bonds6

About 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145437) has the molecular formula C20H18FN5O2S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145437
Molecular FormulaC20H18FN5O2S2
Molecular Weight443.53 g/mol
Exact Mass443.09
IUPAC Name2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(-n2nc(C)cc2Nc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)c1
InChIInChI=1S/C20H18FN5O2S2/c1-13-4-3-5-16(10-13)26-19(11-14(2)24-26)23-15-6-7-18(17(21)12-15)30(27,28)25-20-22-8-9-29-20/h3-12,23H,1-2H3,(H,22,25)
InChIKeyQLEDZDHEKLTBCI-UHFFFAOYSA-N
XLogP4.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-(1,3-Thiazol-2-Yl)urea
CID 51035417
4-[(4-phenylphthalazin-1-yl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 6403829
5-(methylsulfonyl)-2-(5-(4-(thiazol-2-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine
CID 18768833
2-(5-(2-fluoro-4-(thiazol-4-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-5-(methylsulfonyl)pyridine
CID 20601433
5-(methylsulfonyl)-2-(5-(4-(thiazol-4-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine
CID 20601455
5-(methylsulfonyl)-2-(5-(4-(thiazol-5-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine
CID 44410246
4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134154074
5-(methylsulfonyl)-2-(5-(4-(5-methylthiazol-4-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)pyridine
CID 20601454
US10246453, Example 111
CID 132141863
N-{4-[2-(2-{3-[5-tert-Butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-ureido}-thiazol-5-yl)-ethyl]-pyridin-2-yl}-acetamide
CID 148433438
1-[5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-3-[5-(2-pyridin-4-yl-ethyl)-thiazol-2-yl]-urea
CID 151283344
1-[5-tert-Butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-3-[5-(2-pyridin-4-yl-ethyl)-thiazol-2-yl]-urea
CID 152241138

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87145437) is 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cccc(-n2nc(C)cc2Nc2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is QLEDZDHEKLTBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S2/c1-13-4-3-5-16(10-13)26-19(11-14(2)24-26)23-15-6-7-18(17(21)12-15)30(27,28)25-20-22-8-9-29-20/h3-12,23H,1-2H3,(H,22,25).
What are the key properties of 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).