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

C17H16ClFN2O2S3 — CID 50839040

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide
SMILESCC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3F)c2)n1
InChIInChI=1S/C17H16ClFN2O2S3/c1-17(2,3)14-9-25-16(20-14)10-6-15(24-8-10)26(22,23)21-13-5-4-11(18)7-12(13)19/h4-9,21H,1-3H3
InChIKeyQISZGJXWEAHXCY-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.76
Rot. Bonds4

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

4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide (PubChem CID 50839040) has the molecular formula C17H16ClFN2O2S3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide
PubChem CID50839040
Molecular FormulaC17H16ClFN2O2S3
Molecular Weight430.98 g/mol
Exact Mass430.00
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide
SMILESCC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3F)c2)n1
InChIInChI=1S/C17H16ClFN2O2S3/c1-17(2,3)14-9-25-16(20-14)10-6-15(24-8-10)26(22,23)21-13-5-4-11(18)7-12(13)19/h4-9,21H,1-3H3
InChIKeyQISZGJXWEAHXCY-UHFFFAOYSA-N
XLogP5.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-Chlorobenzothiazol-2-yl)thiophene-2-sulfonamide
CID 11551670
5-chloro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 5310037
5-chloro-N-{2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}thiophene-2-sulfonamide
CID 18563020
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 45268846
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 45269696
N-(3-(Benzo[d]thiazol-2-yl)-4-methylthiophen-2-yl)-3-chloro-2-fluorobenzenesulfonamide
CID 45271357
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 45271400
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 45273143
N-(3-(Benzo[d]thiazol-2-yl)thiopen-2-yl)-3-chloro-2-fluorobenzenesulfonamide
CID 45273162
N-(3-fluoro-4-methylphenyl)-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 50835751
2-[2-(4-fluorophenyl)-4-oxo-3,4-dihydro-5H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-(4-isopropylphenyl)acetamide
CID 50844141
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(3,4-difluorophenyl)thiophene-2-sulfonamide
CID 50839039

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide (CID 50839040) is 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide is CC(C)(C)c1csc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3F)c2)n1.
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide?
The InChIKey is QISZGJXWEAHXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O2S3/c1-17(2,3)14-9-25-16(20-14)10-6-15(24-8-10)26(22,23)21-13-5-4-11(18)7-12(13)19/h4-9,21H,1-3H3.
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide?
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide has a molecular weight of 430.98 g/mol, XLogP of 5.76, 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-(4-chloro-2-fluorophenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 50839040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).