N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide

C25H25Cl2F3N6O3S — CID 170396784

About N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide

N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide (PubChem CID 170396784) has the molecular formula C25H25Cl2F3N6O3S and a molecular weight of 617.48 g/mol. Its IUPAC name is N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide
• PubChem CID: 170396784
• Molecular Formula: C25H25Cl2F3N6O3S
• Molecular Weight: 617.48 g/mol
• Exact Mass: 616.10
• IUPAC Name: N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cnc2cc(N3CCC(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)CC3)ccc2n1
• InChI: InChI=1S/C25H25Cl2F3N6O3S/c1-40(37,38)34-23-14-32-22-12-18(2-3-21(22)33-23)35-7-4-17(5-8-35)36(15-25(28,29)30)19-10-16(13-31)24(20(27)11-19)39-9-6-26/h2-3,10-12,14,17H,4-9,15H2,1H3,(H,33,34)
• InChIKey: KTRUWYHVHGVKIQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide?

The IUPAC name of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide (CID 170396784) is N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide?

The canonical SMILES for N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(N3CCC(N(CC(F)(F)F)c4cc(Cl)c(OCCCl)c(C#N)c4)CC3)ccc2n1.

What is the InChIKey of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide?

The InChIKey is KTRUWYHVHGVKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N6O3S/c1-40(37,38)34-23-14-32-22-12-18(2-3-21(22)33-23)35-7-4-17(5-8-35)36(15-25(28,29)30)19-10-16(13-31)24(20(27)11-19)39-9-6-26/h2-3,10-12,14,17H,4-9,15H2,1H3,(H,33,34).

What are the key properties of N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide?

N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide has a molecular weight of 617.48 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]piperidin-1-yl]quinoxalin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).