4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide

C27H26Cl2F3N3O4S2 — CID 71738424

About 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide

4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide (PubChem CID 71738424) has the molecular formula C27H26Cl2F3N3O4S2 and a molecular weight of 648.56 g/mol. Its IUPAC name is 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide
• PubChem CID: 71738424
• Molecular Formula: C27H26Cl2F3N3O4S2
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.07
• IUPAC Name: 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide
• SMILES: O=C(NCC[N+]1([O-])CCCC1)c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H26Cl2F3N3O4S2/c28-20-7-10-25(24(15-20)34-41(38,39)21-8-9-23(29)22(16-21)27(30,31)32)40-17-18-3-5-19(6-4-18)26(36)33-11-14-35(37)12-1-2-13-35/h3-10,15-16,34H,1-2,11-14,17H2,(H,33,36)
• InChIKey: PNMJLTZDMOOLAW-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide?

The IUPAC name of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide (CID 71738424) is 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide is O=C(NCC[N+]1([O-])CCCC1)c1ccc(CSc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide?

The InChIKey is PNMJLTZDMOOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O4S2/c28-20-7-10-25(24(15-20)34-41(38,39)21-8-9-23(29)22(16-21)27(30,31)32)40-17-18-3-5-19(6-4-18)26(36)33-11-14-35(37)12-1-2-13-35/h3-10,15-16,34H,1-2,11-14,17H2,(H,33,36).

What are the key properties of 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide?

4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide has a molecular weight of 648.56 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanylmethyl]-N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]benzamide is sourced from PubChem (CID 71738424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).