3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide

C26H30ClF2N3O3S2 — CID 11628369

IUPAC3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide
SMILESCC(c1ncc(CCC(=O)NCCC(C)(C)C)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClF2N3O3S2/c1-17(25-31-16-20(36-25)8-12-24(33)30-14-13-26(2,3)4)32(23-15-19(28)7-11-22(23)29)37(34,35)21-9-5-18(27)6-10-21/h5-7,9-11,15-17H,8,12-14H2,1-4H3,(H,30,33)
InChIKeyFTEKOIAHOQXFFJ-UHFFFAOYSA-N
MW570.13 g/mol
LogP6.52
Rot. Bonds10

About 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide

3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide (PubChem CID 11628369) has the molecular formula C26H30ClF2N3O3S2 and a molecular weight of 570.13 g/mol. Its IUPAC name is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide.

Molecular Properties

Compound Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide
PubChem CID11628369
Molecular FormulaC26H30ClF2N3O3S2
Molecular Weight570.13 g/mol
Exact Mass569.14
IUPAC Name3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide
SMILESCC(c1ncc(CCC(=O)NCCC(C)(C)C)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClF2N3O3S2/c1-17(25-31-16-20(36-25)8-12-24(33)30-14-13-26(2,3)4)32(23-15-19(28)7-11-22(23)29)37(34,35)21-9-5-18(27)6-10-21/h5-7,9-11,15-17H,8,12-14H2,1-4H3,(H,30,33)
InChIKeyFTEKOIAHOQXFFJ-UHFFFAOYSA-N
XLogP6.52
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide?
The IUPAC name of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide (CID 11628369) is 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide.
What is the SMILES notation for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide?
The canonical SMILES for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide is CC(c1ncc(CCC(=O)NCCC(C)(C)C)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide?
The InChIKey is FTEKOIAHOQXFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N3O3S2/c1-17(25-31-16-20(36-25)8-12-24(33)30-14-13-26(2,3)4)32(23-15-19(28)7-11-22(23)29)37(34,35)21-9-5-18(27)6-10-21/h5-7,9-11,15-17H,8,12-14H2,1-4H3,(H,30,33).
What are the key properties of 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide?
3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide has a molecular weight of 570.13 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]-N-(3,3-dimethylbutyl)propanamide is sourced from PubChem (CID 11628369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).