4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

C27H34ClF2N3O3S2 — CID 11505234

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNC(C)CCCC(C)(C)O
InChIInChI=1S/C27H34ClF2N3O3S2/c1-17(7-6-14-27(4,5)34)31-16-25-18(2)32-26(37-25)19(3)33(24-15-21(29)10-13-23(24)30)38(35,36)22-11-8-20(28)9-12-22/h8-13,15,17,19,31,34H,6-7,14,16H2,1-5H3
InChIKeyCCJZETVSJNOIKZ-UHFFFAOYSA-N
MW586.17 g/mol
LogP6.76
Rot. Bonds12

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11505234) has the molecular formula C27H34ClF2N3O3S2 and a molecular weight of 586.17 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
PubChem CID11505234
Molecular FormulaC27H34ClF2N3O3S2
Molecular Weight586.17 g/mol
Exact Mass585.17
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
SMILESCc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNC(C)CCCC(C)(C)O
InChIInChI=1S/C27H34ClF2N3O3S2/c1-17(7-6-14-27(4,5)34)31-16-25-18(2)32-26(37-25)19(3)33(24-15-21(29)10-13-23(24)30)38(35,36)22-11-8-20(28)9-12-22/h8-13,15,17,19,31,34H,6-7,14,16H2,1-5H3
InChIKeyCCJZETVSJNOIKZ-UHFFFAOYSA-N
XLogP6.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.17
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11505234) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]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-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNC(C)CCCC(C)(C)O.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is CCJZETVSJNOIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF2N3O3S2/c1-17(7-6-14-27(4,5)34)31-16-25-18(2)32-26(37-25)19(3)33(24-15-21(29)10-13-23(24)30)38(35,36)22-11-8-20(28)9-12-22/h8-13,15,17,19,31,34H,6-7,14,16H2,1-5H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 586.17 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 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-[[(6-hydroxy-6-methylheptan-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11505234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).