4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H24FN5O3S2 — CID 87145677

IUPAC4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccccc1-n1nc(C(C)(C)C)cc1Nc1ccc(S(=O)(=O)Nc2nccs2)c(F)c1
InChIInChI=1S/C23H24FN5O3S2/c1-23(2,3)20-14-21(29(27-20)17-7-5-6-8-18(17)32-4)26-15-9-10-19(16(24)13-15)34(30,31)28-22-25-11-12-33-22/h5-14,26H,1-4H3,(H,25,28)
InChIKeyYJTNATILLJMQIJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.32
Rot. Bonds7

About 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145677) has the molecular formula C23H24FN5O3S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145677
Molecular FormulaC23H24FN5O3S2
Molecular Weight501.61 g/mol
Exact Mass501.13
IUPAC Name4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCOc1ccccc1-n1nc(C(C)(C)C)cc1Nc1ccc(S(=O)(=O)Nc2nccs2)c(F)c1
InChIInChI=1S/C23H24FN5O3S2/c1-23(2,3)20-14-21(29(27-20)17-7-5-6-8-18(17)32-4)26-15-9-10-19(16(24)13-15)34(30,31)28-22-25-11-12-33-22/h5-14,26H,1-4H3,(H,25,28)
InChIKeyYJTNATILLJMQIJ-UHFFFAOYSA-N
XLogP5.32
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-fluoro-4-[[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87146075
2-fluoro-4-[[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145437
4-[[1-tert-butyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145592
2-fluoro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-[(5-methyl-2-phenylpyrazol-3-yl)amino]benzenesulfonamide
CID 66775999
4-bromo-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25138353
3-methoxy-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 102694633
2-(2-tert-butylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 53266512
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 166351087
3-(2-methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1182198
3-amino-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28509857
1-[2-(3-fluoro-4-methoxyanilino)acetyl]-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide;molecular hydrogen
CID 159785532
5-chloro-2-fluoro-4-[(2-fluorophenyl)methoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586086

Frequently Asked Questions

What is the IUPAC name of 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87145677) is 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccccc1-n1nc(C(C)(C)C)cc1Nc1ccc(S(=O)(=O)Nc2nccs2)c(F)c1.
What is the InChIKey of 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YJTNATILLJMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S2/c1-23(2,3)20-14-21(29(27-20)17-7-5-6-8-18(17)32-4)26-15-9-10-19(16(24)13-15)34(30,31)28-22-25-11-12-33-22/h5-14,26H,1-4H3,(H,25,28).
What are the key properties of 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-tert-butyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).