2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide

C36H30Cl2F2N4O6S4 — CID 87618549

IUPAC2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)S(=O)(=O)c1ccc(Cl)cc1.CC(C)(C(=O)Nc1nc2c(F)cccc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClFN2O3S2.C17H14ClFN2O3S2/c1-19(2,28(25,26)15-9-5-13(20)6-10-15)17(24)23-18-22-16(11-27-18)12-3-7-14(21)8-4-12;1-17(2,26(23,24)11-8-6-10(18)7-9-11)15(22)21-16-20-14-12(19)4-3-5-13(14)25-16/h3-11H,1-2H3,(H,22,23,24);3-9H,1-2H3,(H,20,21,22)
InChIKeyHWBHRIYOGZZPCT-UHFFFAOYSA-N
MW851.83 g/mol
LogP9.07
Rot. Bonds9

About 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide

2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 87618549) has the molecular formula C36H30Cl2F2N4O6S4 and a molecular weight of 851.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID87618549
Molecular FormulaC36H30Cl2F2N4O6S4
Molecular Weight851.83 g/mol
Exact Mass850.04
IUPAC Name2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)S(=O)(=O)c1ccc(Cl)cc1.CC(C)(C(=O)Nc1nc2c(F)cccc2s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClFN2O3S2.C17H14ClFN2O3S2/c1-19(2,28(25,26)15-9-5-13(20)6-10-15)17(24)23-18-22-16(11-27-18)12-3-7-14(21)8-4-12;1-17(2,26(23,24)11-8-6-10(18)7-9-11)15(22)21-16-20-14-12(19)4-3-5-13(14)25-16/h3-11H,1-2H3,(H,22,23,24);3-9H,1-2H3,(H,20,21,22)
InChIKeyHWBHRIYOGZZPCT-UHFFFAOYSA-N
XLogP9.07
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.83
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide (CID 87618549) is 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)S(=O)(=O)c1ccc(Cl)cc1.CC(C)(C(=O)Nc1nc2c(F)cccc2s1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is HWBHRIYOGZZPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S2.C17H14ClFN2O3S2/c1-19(2,28(25,26)15-9-5-13(20)6-10-15)17(24)23-18-22-16(11-27-18)12-3-7-14(21)8-4-12;1-17(2,26(23,24)11-8-6-10(18)7-9-11)15(22)21-16-20-14-12(19)4-3-5-13(14)25-16/h3-11H,1-2H3,(H,22,23,24);3-9H,1-2H3,(H,20,21,22).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide?
2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 851.83 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide;2-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 87618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).