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

C24H26ClF2N3O3S2 — CID 11519537

IUPACN-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
SMILESCC(c1ncc(CCC(=O)NC(C)(C)C)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClF2N3O3S2/c1-15(23-28-14-18(34-23)8-12-22(31)29-24(2,3)4)30(21-13-17(26)7-11-20(21)27)35(32,33)19-9-5-16(25)6-10-19/h5-7,9-11,13-15H,8,12H2,1-4H3,(H,29,31)
InChIKeyZAJHXQDWUFNFBG-UHFFFAOYSA-N
MW542.07 g/mol
LogP5.88
Rot. Bonds8

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

N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide (PubChem CID 11519537) has the molecular formula C24H26ClF2N3O3S2 and a molecular weight of 542.07 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
PubChem CID11519537
Molecular FormulaC24H26ClF2N3O3S2
Molecular Weight542.07 g/mol
Exact Mass541.11
IUPAC NameN-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide
SMILESCC(c1ncc(CCC(=O)NC(C)(C)C)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClF2N3O3S2/c1-15(23-28-14-18(34-23)8-12-22(31)29-24(2,3)4)30(21-13-17(26)7-11-20(21)27)35(32,33)19-9-5-16(25)6-10-19/h5-7,9-11,13-15H,8,12H2,1-4H3,(H,29,31)
InChIKeyZAJHXQDWUFNFBG-UHFFFAOYSA-N
XLogP5.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide?
The IUPAC name of N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide (CID 11519537) is N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide.
What is the SMILES notation for N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide?
The canonical SMILES for N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide is CC(c1ncc(CCC(=O)NC(C)(C)C)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide?
The InChIKey is ZAJHXQDWUFNFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O3S2/c1-15(23-28-14-18(34-23)8-12-22(31)29-24(2,3)4)30(21-13-17(26)7-11-20(21)27)35(32,33)19-9-5-16(25)6-10-19/h5-7,9-11,13-15H,8,12H2,1-4H3,(H,29,31).
What are the key properties of N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide?
N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide has a molecular weight of 542.07 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-1,3-thiazol-5-yl]propanamide is sourced from PubChem (CID 11519537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).