4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide

C99H117F4N19O11S4 — CID 159166539

About 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide

4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 159166539) has the molecular formula C99H117F4N19O11S4 and a molecular weight of 1953.41 g/mol. Its IUPAC name is 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide
• PubChem CID: 159166539
• Molecular Formula: C99H117F4N19O11S4
• Molecular Weight: 1953.41 g/mol
• Exact Mass: 1951.80
• IUPAC Name: 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide
• SMILES: CCCCN(CC#N)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.CCCOC1CCCN(Cc2cc(Cc3cccc(C)c3)n(-c3ccc(S(N)(=O)=O)cc3F)n2)C1.Cc1cccc(Cc2cc(CN(C)Cc3cnn(C)c3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN3CC4OC(C)(C)OC4C3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
• InChI: InChI=1S/C26H33FN4O3S.C25H29FN4O4S.C24H27FN6O2S.C24H28FN5O2S/c1-3-12-34-23-8-5-11-30(18-23)17-21-15-22(14-20-7-4-6-19(2)13-20)31(29-21)26-10-9-24(16-25(26)27)35(28,32)33;1-16-5-4-6-17(9-16)10-19-11-18(13-29-14-23-24(15-29)34-25(2,3)33-23)28-30(19)22-8-7-20(12-21(22)26)35(27,31)32;1-17-5-4-6-18(9-17)10-21-11-20(16-29(2)14-19-13-27-30(3)15-19)28-31(21)24-8-7-22(12-23(24)25)34(26,32)33;1-3-4-11-29(12-10-26)17-20-15-21(14-19-7-5-6-18(2)13-19)30(28-20)24-9-8-22(16-23(24)25)33(27,31)32/h4,6-7,9-10,13,15-16,23H,3,5,8,11-12,14,17-18H2,1-2H3,(H2,28,32,33);4-9,11-12,23-24H,10,13-15H2,1-3H3,(H2,27,31,32);4-9,11-13,15H,10,14,16H2,1-3H3,(H2,26,32,33);5-9,13,15-16H,3-4,11-12,14,17H2,1-2H3,(H2,27,31,32)
• InChIKey: KLDHWMNOASAMMG-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 394.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.41
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 159166539) is 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide is CCCCN(CC#N)Cc1cc(Cc2cccc(C)c2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.CCCOC1CCCN(Cc2cc(Cc3cccc(C)c3)n(-c3ccc(S(N)(=O)=O)cc3F)n2)C1.Cc1cccc(Cc2cc(CN(C)Cc3cnn(C)c3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN3CC4OC(C)(C)OC4C3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.

What is the InChIKey of 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide?

The InChIKey is KLDHWMNOASAMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S.C25H29FN4O4S.C24H27FN6O2S.C24H28FN5O2S/c1-3-12-34-23-8-5-11-30(18-23)17-21-15-22(14-20-7-4-6-19(2)13-20)31(29-21)26-10-9-24(16-25(26)27)35(28,32)33;1-16-5-4-6-17(9-16)10-19-11-18(13-29-14-23-24(15-29)34-25(2,3)33-23)28-30(19)22-8-7-20(12-21(22)26)35(27,31)32;1-17-5-4-6-18(9-17)10-21-11-20(16-29(2)14-19-13-27-30(3)15-19)28-31(21)24-8-7-22(12-23(24)25)34(26,32)33;1-3-4-11-29(12-10-26)17-20-15-21(14-19-7-5-6-18(2)13-19)30(28-20)24-9-8-22(16-23(24)25)33(27,31)32/h4,6-7,9-10,13,15-16,23H,3,5,8,11-12,14,17-18H2,1-2H3,(H2,28,32,33);4-9,11-12,23-24H,10,13-15H2,1-3H3,(H2,27,31,32);4-9,11-13,15H,10,14,16H2,1-3H3,(H2,26,32,33);5-9,13,15-16H,3-4,11-12,14,17H2,1-2H3,(H2,27,31,32).

What are the key properties of 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide?

4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 1953.41 g/mol, XLogP of 13.45, 33 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[butyl(cyanomethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-propoxypiperidin-1-yl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 159166539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).