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

C25H27ClF2N4O3S2 — CID 11577768

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 11577768) has the molecular formula C25H27ClF2N4O3S2 and a molecular weight of 569.10 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
• PubChem CID: 11577768
• Molecular Formula: C25H27ClF2N4O3S2
• Molecular Weight: 569.10 g/mol
• Exact Mass: 568.12
• IUPAC Name: 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
• SMILES: Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCCN1CCCC1=O
• InChI: InChI=1S/C25H27ClF2N4O3S2/c1-16-23(15-29-11-13-31-12-3-4-24(31)33)36-25(30-16)17(2)32(22-14-19(27)7-10-21(22)28)37(34,35)20-8-5-18(26)6-9-20/h5-10,14,17,29H,3-4,11-13,15H2,1-2H3
• InChIKey: CGBSQDNHBLJZFD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide (CID 11577768) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]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-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is Cc1nc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CNCCN1CCCC1=O.

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

The InChIKey is CGBSQDNHBLJZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O3S2/c1-16-23(15-29-11-13-31-12-3-4-24(31)33)36-25(30-16)17(2)32(22-14-19(27)7-10-21(22)28)37(34,35)20-8-5-18(26)6-9-20/h5-10,14,17,29H,3-4,11-13,15H2,1-2H3.

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

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 569.10 g/mol, XLogP of 5.05, 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-[4-methyl-5-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,3-thiazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11577768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).