4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide

C17H16F2N2O2S3 — CID 50839039

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide
SMILESCC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)n1
InChIInChI=1S/C17H16F2N2O2S3/c1-17(2,3)14-9-25-16(20-14)10-6-15(24-8-10)26(22,23)21-11-4-5-12(18)13(19)7-11/h4-9,21H,1-3H3
InChIKeyOHVBABXCHYRGME-UHFFFAOYSA-N
MW414.52 g/mol
LogP5.25
Rot. Bonds4

About 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide

4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide (PubChem CID 50839039) has the molecular formula C17H16F2N2O2S3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide
PubChem CID50839039
Molecular FormulaC17H16F2N2O2S3
Molecular Weight414.52 g/mol
Exact Mass414.03
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide
SMILESCC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)n1
InChIInChI=1S/C17H16F2N2O2S3/c1-17(2,3)14-9-25-16(20-14)10-6-15(24-8-10)26(22,23)21-11-4-5-12(18)13(19)7-11/h4-9,21H,1-3H3
InChIKeyOHVBABXCHYRGME-UHFFFAOYSA-N
XLogP5.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-Benzothiazol-2-yl)thiophene-2-sulfonamide
CID 11687981
4-(6-Fluoro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 11493376
4-[4-[3-[(2,4-Difluorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18672193
N2-(2,4-dimethylphenyl)-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
CID 2795735
N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-3-(trifluoromethyl)benzenesulfonamide
CID 2738761
5-ethyl-N-[2-(2-phenyl-4-thiazolyl)ethyl]-2-thiophenesulfonamide
CID 3239280
5-ethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 3243477
2,5-difluoro-N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]benzenesulfonamide
CID 7518696
4-Fluoro-N-{2-[2-(3-fluorophenyl)-1,3-thiazol-4-YL]ethyl}-3-methylbenzene-1-sulfonamide
CID 7530810
N-[3-(aminosulfonyl)phenyl]-5-(2-methyl-1,3-thiazol-4-yl)-2-thiophenesulfonamide
CID 2813176
N-[4-({[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}amino)phenyl]acetamide
CID 2814520
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 684183

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide (CID 50839039) is 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide is CC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)n1.
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide?
The InChIKey is OHVBABXCHYRGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S3/c1-17(2,3)14-9-25-16(20-14)10-6-15(24-8-10)26(22,23)21-11-4-5-12(18)13(19)7-11/h4-9,21H,1-3H3.
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide?
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide has a molecular weight of 414.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 50839039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).