4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H18FN5O2S2 — CID 90885323

IUPAC4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)c2ccn[nH]2)cc1C
InChIInChI=1S/C20H18FN5O2S2/c1-13-3-4-15(11-14(13)2)26(19-7-8-23-24-19)16-5-6-18(17(21)12-16)30(27,28)25-20-22-9-10-29-20/h3-12H,1-2H3,(H,22,25)(H,23,24)
InChIKeyJZQREBCGFSNJCY-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.89
Rot. Bonds6

About 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 90885323) has the molecular formula C20H18FN5O2S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID90885323
Molecular FormulaC20H18FN5O2S2
Molecular Weight443.53 g/mol
Exact Mass443.09
IUPAC Name4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)c2ccn[nH]2)cc1C
InChIInChI=1S/C20H18FN5O2S2/c1-13-3-4-15(11-14(13)2)26(19-7-8-23-24-19)16-5-6-18(17(21)12-16)30(27,28)25-20-22-9-10-29-20/h3-12H,1-2H3,(H,22,25)(H,23,24)
InChIKeyJZQREBCGFSNJCY-UHFFFAOYSA-N
XLogP4.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 90885323) is 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(N(c2ccc(S(=O)(=O)Nc3nccs3)c(F)c2)c2ccn[nH]2)cc1C.
What is the InChIKey of 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JZQREBCGFSNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S2/c1-13-3-4-15(11-14(13)2)26(19-7-8-23-24-19)16-5-6-18(17(21)12-16)30(27,28)25-20-22-9-10-29-20/h3-12H,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-N-(1H-pyrazol-5-yl)anilino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 90885323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).