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

C22H23ClF2N2O3S2 — CID 11641855

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ncc(CCC(C)(C)O)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF2N2O3S2/c1-14(21-26-13-17(31-21)10-11-22(2,3)28)27(20-12-16(24)6-9-19(20)25)32(29,30)18-7-4-15(23)5-8-18/h4-9,12-14,28H,10-11H2,1-3H3
InChIKeyXDKLLBJHESTKIN-UHFFFAOYSA-N
MW501.02 g/mol
LogP5.73
Rot. Bonds8

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11641855) has the molecular formula C22H23ClF2N2O3S2 and a molecular weight of 501.02 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11641855
Molecular FormulaC22H23ClF2N2O3S2
Molecular Weight501.02 g/mol
Exact Mass500.08
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCC(c1ncc(CCC(C)(C)O)s1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClF2N2O3S2/c1-14(21-26-13-17(31-21)10-11-22(2,3)28)27(20-12-16(24)6-9-19(20)25)32(29,30)18-7-4-15(23)5-8-18/h4-9,12-14,28H,10-11H2,1-3H3
InChIKeyXDKLLBJHESTKIN-UHFFFAOYSA-N
XLogP5.73
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11641855) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is CC(c1ncc(CCC(C)(C)O)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-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is XDKLLBJHESTKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O3S2/c1-14(21-26-13-17(31-21)10-11-22(2,3)28)27(20-12-16(24)6-9-19(20)25)32(29,30)18-7-4-15(23)5-8-18/h4-9,12-14,28H,10-11H2,1-3H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 501.02 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-(3-hydroxy-3-methylbutyl)-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11641855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).