N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate

C22H17ClF2N3O4S2- — CID 23114568

About N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate

N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate (PubChem CID 23114568) has the molecular formula C22H17ClF2N3O4S2- and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate
• PubChem CID: 23114568
• Molecular Formula: C22H17ClF2N3O4S2-
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.03
• IUPAC Name: N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate
• SMILES: O=C([O-])NCCNC(=S)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C22H18ClF2N3O4S2/c23-14-2-5-16(6-3-14)34(31,32)20(17-11-15(24)4-7-18(17)25)19-8-1-13(12-28-19)21(33)26-9-10-27-22(29)30/h1-8,11-12,20,27H,9-10H2,(H,26,33)(H,29,30)/p-1
• InChIKey: RKTMKYRPZKWPQL-UHFFFAOYSA-M
• XLogP: 2.77
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate?

The IUPAC name of N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate (CID 23114568) is N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate.

What is the SMILES notation for N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate?

The canonical SMILES for N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate is O=C([O-])NCCNC(=S)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.

What is the InChIKey of N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate?

The InChIKey is RKTMKYRPZKWPQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClF2N3O4S2/c23-14-2-5-16(6-3-14)34(31,32)20(17-11-15(24)4-7-18(17)25)19-8-1-13(12-28-19)21(33)26-9-10-27-22(29)30/h1-8,11-12,20,27H,9-10H2,(H,26,33)(H,29,30)/p-1.

What are the key properties of N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate?

N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate has a molecular weight of 524.98 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbothioyl]amino]ethyl]carbamate is sourced from PubChem (CID 23114568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).