4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

C25H26ClF2N3O4S2 — CID 11699774

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ncc(CCC(=O)N2CCC(O)CC2)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClF2N3O4S2/c1-16(25-29-15-20(36-25)5-9-24(33)30-12-10-19(32)11-13-30)31(23-14-18(27)4-8-22(23)28)37(34,35)21-6-2-17(26)3-7-21/h2-4,6-8,14-16,19,32H,5,9-13H2,1H3
InChIKeyURSSWURSBCVYRL-UHFFFAOYSA-N
MW570.08 g/mol
LogP4.95
Rot. Bonds8

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11699774) has the molecular formula C25H26ClF2N3O4S2 and a molecular weight of 570.08 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11699774
Molecular FormulaC25H26ClF2N3O4S2
Molecular Weight570.08 g/mol
Exact Mass569.10
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ncc(CCC(=O)N2CCC(O)CC2)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClF2N3O4S2/c1-16(25-29-15-20(36-25)5-9-24(33)30-12-10-19(32)11-13-30)31(23-14-18(27)4-8-22(23)28)37(34,35)21-6-2-17(26)3-7-21/h2-4,6-8,14-16,19,32H,5,9-13H2,1H3
InChIKeyURSSWURSBCVYRL-UHFFFAOYSA-N
XLogP4.95
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.08
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11699774) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is CC(c1ncc(CCC(=O)N2CCC(O)CC2)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is URSSWURSBCVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N3O4S2/c1-16(25-29-15-20(36-25)5-9-24(33)30-12-10-19(32)11-13-30)31(23-14-18(27)4-8-22(23)28)37(34,35)21-6-2-17(26)3-7-21/h2-4,6-8,14-16,19,32H,5,9-13H2,1H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 570.08 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11699774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).