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

C22H17ClF2N3O5S- — CID 23114844

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

N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 23114844) has the molecular formula C22H17ClF2N3O5S- and a molecular weight of 508.91 g/mol. Its IUPAC name is N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
• PubChem CID: 23114844
• Molecular Formula: C22H17ClF2N3O5S-
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.06
• IUPAC Name: N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
• SMILES: O=C([O-])NCCNC(=O)c1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C22H18ClF2N3O5S/c23-14-2-5-16(6-3-14)34(32,33)20(17-11-15(24)4-7-18(17)25)19-8-1-13(12-28-19)21(29)26-9-10-27-22(30)31/h1-8,11-12,20,27H,9-10H2,(H,26,29)(H,30,31)/p-1
• InChIKey: GKKUWFLHXOZVSS-UHFFFAOYSA-M
• XLogP: 2.24
• TPSA: 128.29 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	508.91
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
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 N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate?

The IUPAC name of N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate (CID 23114844) is N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate.

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

The canonical SMILES for N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate is O=C([O-])NCCNC(=O)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-carbonyl]amino]ethyl]carbamate?

The InChIKey is GKKUWFLHXOZVSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClF2N3O5S/c23-14-2-5-16(6-3-14)34(32,33)20(17-11-15(24)4-7-18(17)25)19-8-1-13(12-28-19)21(29)26-9-10-27-22(30)31/h1-8,11-12,20,27H,9-10H2,(H,26,29)(H,30,31)/p-1.

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

N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 508.91 g/mol, XLogP of 2.24, 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-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 23114844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).