N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C32H31ClF3N3O5S2 — CID 131976543

About N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 131976543) has the molecular formula C32H31ClF3N3O5S2 and a molecular weight of 694.20 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• PubChem CID: 131976543
• Molecular Formula: C32H31ClF3N3O5S2
• Molecular Weight: 694.20 g/mol
• Exact Mass: 693.13
• IUPAC Name: N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• SMILES: Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C3=CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C32H31ClF3N3O5S2/c33-26-11-9-23(10-12-26)28-4-2-1-3-25(28)20-39-17-15-22(16-18-39)21-5-7-24(8-6-21)31(40)38-46(43,44)27-13-14-29(37)30(19-27)45(41,42)32(34,35)36/h5-15,19H,1-4,16-18,20,37H2,(H,38,40)
• InChIKey: PINKFZCESOITBL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 126.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.20
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The IUPAC name of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 131976543) is N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

What is the SMILES notation for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The canonical SMILES for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is Nc1ccc(S(=O)(=O)NC(=O)c2ccc(C3=CCN(CC4=C(c5ccc(Cl)cc5)CCCC4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The InChIKey is PINKFZCESOITBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O5S2/c33-26-11-9-23(10-12-26)28-4-2-1-3-25(28)20-39-17-15-22(16-18-39)21-5-7-24(8-6-21)31(40)38-46(43,44)27-13-14-29(37)30(19-27)45(41,42)32(34,35)36/h5-15,19H,1-4,16-18,20,37H2,(H,38,40).

What are the key properties of N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 694.20 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[1-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 131976543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).