1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide

C19H23FN4O2S2 — CID 86937894

IUPAC1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H23FN4O2S2/c1-12-17(13(2)24(22-12)19(3,4)5)28(25,26)23-18-21-11-16(27-18)10-14-6-8-15(20)9-7-14/h6-9,11H,10H2,1-5H3,(H,21,23)
InChIKeyBHKAIKJUWZCBHB-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.24
Rot. Bonds5

About 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86937894) has the molecular formula C19H23FN4O2S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86937894
Molecular FormulaC19H23FN4O2S2
Molecular Weight422.55 g/mol
Exact Mass422.12
IUPAC Name1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ncc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C19H23FN4O2S2/c1-12-17(13(2)24(22-12)19(3,4)5)28(25,26)23-18-21-11-16(27-18)10-14-6-8-15(20)9-7-14/h6-9,11H,10H2,1-5H3,(H,21,23)
InChIKeyBHKAIKJUWZCBHB-UHFFFAOYSA-N
XLogP4.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 86937894) is 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ncc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is BHKAIKJUWZCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S2/c1-12-17(13(2)24(22-12)19(3,4)5)28(25,26)23-18-21-11-16(27-18)10-14-6-8-15(20)9-7-14/h6-9,11H,10H2,1-5H3,(H,21,23).
What are the key properties of 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 422.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86937894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).