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

C24H26ClF2N3O3S2 — CID 11497568

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCC(O)CC1
InChIInChI=1S/C24H26ClF2N3O3S2/c1-15-23(14-29-11-9-19(31)10-12-29)34-24(28-15)16(2)30(22-13-18(26)5-8-21(22)27)35(32,33)20-6-3-17(25)4-7-20/h3-8,13,16,19,31H,9-12,14H2,1-2H3
InChIKeyUTHWVCOQJXJEQH-UHFFFAOYSA-N
MW542.07 g/mol
LogP5.30
Rot. Bonds7

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11497568) has the molecular formula C24H26ClF2N3O3S2 and a molecular weight of 542.07 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11497568
Molecular FormulaC24H26ClF2N3O3S2
Molecular Weight542.07 g/mol
Exact Mass541.11
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCC(O)CC1
InChIInChI=1S/C24H26ClF2N3O3S2/c1-15-23(14-29-11-9-19(31)10-12-29)34-24(28-15)16(2)30(22-13-18(26)5-8-21(22)27)35(32,33)20-6-3-17(25)4-7-20/h3-8,13,16,19,31H,9-12,14H2,1-2H3
InChIKeyUTHWVCOQJXJEQH-UHFFFAOYSA-N
XLogP5.30
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 55.30
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-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11497568) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCC(O)CC1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is UTHWVCOQJXJEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O3S2/c1-15-23(14-29-11-9-19(31)10-12-29)34-24(28-15)16(2)30(22-13-18(26)5-8-21(22)27)35(32,33)20-6-3-17(25)4-7-20/h3-8,13,16,19,31H,9-12,14H2,1-2H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 542.07 g/mol, XLogP of 5.30, 7 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-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11497568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).