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

C24H25ClF2N4O3S2 — CID 11534127

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11534127) has the molecular formula C24H25ClF2N4O3S2 and a molecular weight of 555.07 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
• PubChem CID: 11534127
• Molecular Formula: C24H25ClF2N4O3S2
• Molecular Weight: 555.07 g/mol
• Exact Mass: 554.10
• IUPAC Name: 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
• SMILES: Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C24H25ClF2N4O3S2/c1-15-22(14-30-11-9-23(32)28-10-12-30)35-24(29-15)16(2)31(21-13-18(26)5-8-20(21)27)36(33,34)19-6-3-17(25)4-7-19/h3-8,13,16H,9-12,14H2,1-2H3,(H,28,32)
• InChIKey: RYHKSYOZOAQKLO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.07
LogP ≤ 5	4.66
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-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11534127) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CN1CCNC(=O)CC1.

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

The InChIKey is RYHKSYOZOAQKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O3S2/c1-15-22(14-30-11-9-23(32)28-10-12-30)35-24(29-15)16(2)31(21-13-18(26)5-8-20(21)27)36(33,34)19-6-3-17(25)4-7-19/h3-8,13,16H,9-12,14H2,1-2H3,(H,28,32).

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 555.07 g/mol, XLogP of 4.66, 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-[4-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11534127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).