4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide

C84H93ClF3N15O11S4 — CID 161413529

IUPAC4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCCCCN(C)Cc1cc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.CCCN(C)Cc1cc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.Cc1cccc(Cc2cc(CN3CC4CCC3C(=O)O4)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.NS(=O)(=O)c1ccc(-n2nc(CO)cc2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H25FN4O4S.C22H27FN4O2S.C21H25FN4O2S.C17H16ClN3O3S/c1-15-3-2-4-16(9-15)10-18-11-17(13-28-14-19-5-7-23(28)24(30)33-19)27-29(18)22-8-6-20(12-21(22)25)34(26,31)32;1-3-4-12-26(2)16-18-14-19(13-17-8-6-5-7-9-17)27(25-18)22-11-10-20(15-21(22)23)30(24,28)29;1-3-11-25(2)15-17-13-18(12-16-7-5-4-6-8-16)26(24-17)21-10-9-19(14-20(21)22)29(23,27)28;18-13-3-1-12(2-4-13)9-16-10-14(11-22)20-21(16)15-5-7-17(8-6-15)25(19,23)24/h2-4,6,8-9,11-12,19,23H,5,7,10,13-14H2,1H3,(H2,26,31,32);5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,24,28,29);4-10,13-14H,3,11-12,15H2,1-2H3,(H2,23,27,28);1-8,10,22H,9,11H2,(H2,19,23,24)
InChIKeyVVTZVLUGNAOUTH-UHFFFAOYSA-N
MW1709.48 g/mol
LogP11.28
Rot. Bonds28

About 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide

4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 161413529) has the molecular formula C84H93ClF3N15O11S4 and a molecular weight of 1709.48 g/mol. Its IUPAC name is 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID161413529
Molecular FormulaC84H93ClF3N15O11S4
Molecular Weight1709.48 g/mol
Exact Mass1707.57
IUPAC Name4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCCCCN(C)Cc1cc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.CCCN(C)Cc1cc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.Cc1cccc(Cc2cc(CN3CC4CCC3C(=O)O4)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.NS(=O)(=O)c1ccc(-n2nc(CO)cc2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H25FN4O4S.C22H27FN4O2S.C21H25FN4O2S.C17H16ClN3O3S/c1-15-3-2-4-16(9-15)10-18-11-17(13-28-14-19-5-7-23(28)24(30)33-19)27-29(18)22-8-6-20(12-21(22)25)34(26,31)32;1-3-4-12-26(2)16-18-14-19(13-17-8-6-5-7-9-17)27(25-18)22-11-10-20(15-21(22)23)30(24,28)29;1-3-11-25(2)15-17-13-18(12-16-7-5-4-6-8-16)26(24-17)21-10-9-19(14-20(21)22)29(23,27)28;18-13-3-1-12(2-4-13)9-16-10-14(11-22)20-21(16)15-5-7-17(8-6-15)25(19,23)24/h2-4,6,8-9,11-12,19,23H,5,7,10,13-14H2,1H3,(H2,26,31,32);5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,24,28,29);4-10,13-14H,3,11-12,15H2,1-2H3,(H2,23,27,28);1-8,10,22H,9,11H2,(H2,19,23,24)
InChIKeyVVTZVLUGNAOUTH-UHFFFAOYSA-N
XLogP11.28
TPSA368.17 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.48
LogP ≤ 511.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 161413529) is 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide is CCCCN(C)Cc1cc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.CCCN(C)Cc1cc(Cc2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2F)n1.Cc1cccc(Cc2cc(CN3CC4CCC3C(=O)O4)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.NS(=O)(=O)c1ccc(-n2nc(CO)cc2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VVTZVLUGNAOUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4S.C22H27FN4O2S.C21H25FN4O2S.C17H16ClN3O3S/c1-15-3-2-4-16(9-15)10-18-11-17(13-28-14-19-5-7-23(28)24(30)33-19)27-29(18)22-8-6-20(12-21(22)25)34(26,31)32;1-3-4-12-26(2)16-18-14-19(13-17-8-6-5-7-9-17)27(25-18)22-11-10-20(15-21(22)23)30(24,28)29;1-3-11-25(2)15-17-13-18(12-16-7-5-4-6-8-16)26(24-17)21-10-9-19(14-20(21)22)29(23,27)28;18-13-3-1-12(2-4-13)9-16-10-14(11-22)20-21(16)15-5-7-17(8-6-15)25(19,23)24/h2-4,6,8-9,11-12,19,23H,5,7,10,13-14H2,1H3,(H2,26,31,32);5-11,14-15H,3-4,12-13,16H2,1-2H3,(H2,24,28,29);4-10,13-14H,3,11-12,15H2,1-2H3,(H2,23,27,28);1-8,10,22H,9,11H2,(H2,19,23,24).
What are the key properties of 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide?
4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 1709.48 g/mol, XLogP of 11.28, 28 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[[butyl(methyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[[methyl(propyl)amino]methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[5-[(3-methylphenyl)methyl]-3-[(3-oxo-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 161413529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).