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

C24H28ClF2N3O3S2 — CID 11519564

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11519564) has the molecular formula C24H28ClF2N3O3S2 and a molecular weight of 544.09 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
• PubChem CID: 11519564
• Molecular Formula: C24H28ClF2N3O3S2
• Molecular Weight: 544.09 g/mol
• Exact Mass: 543.12
• IUPAC Name: 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
• SMILES: COC(C)(C)CNCc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C
• InChI: InChI=1S/C24H28ClF2N3O3S2/c1-15-22(13-28-14-24(3,4)33-5)34-23(29-15)16(2)30(21-12-18(26)8-11-20(21)27)35(31,32)19-9-6-17(25)7-10-19/h6-12,16,28H,13-14H2,1-5H3
• InChIKey: OEESHQFZLRKAGG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11519564) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)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-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is COC(C)(C)CNCc1sc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1C.

What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

The InChIKey is OEESHQFZLRKAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N3O3S2/c1-15-22(13-28-14-24(3,4)33-5)34-23(29-15)16(2)30(21-12-18(26)8-11-20(21)27)35(31,32)19-9-6-17(25)7-10-19/h6-12,16,28H,13-14H2,1-5H3.

What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 544.09 g/mol, XLogP of 5.85, 10 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-[[(2-methoxy-2-methylpropyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11519564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).