4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

C95H107F6N17O10S4 — CID 160596504

IUPAC4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(C)CCC#N)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN(C)CCOc3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN(CCO)C(C)C)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN3CCCC(F)(F)C3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C27H29FN4O3S.C23H25F3N4O2S.C23H29FN4O3S.C22H24FN5O2S/c1-20-7-6-8-21(15-20)16-23-17-22(19-31(2)13-14-35-24-9-4-3-5-10-24)30-32(23)27-12-11-25(18-26(27)28)36(29,33)34;1-16-4-2-5-17(10-16)11-19-12-18(14-29-9-3-8-23(25,26)15-29)28-30(19)22-7-6-20(13-21(22)24)33(27,31)32;1-16(2)27(9-10-29)15-19-13-20(12-18-6-4-5-17(3)11-18)28(26-19)23-8-7-21(14-22(23)24)32(25,30)31;1-16-5-3-6-17(11-16)12-19-13-18(15-27(2)10-4-9-24)26-28(19)22-8-7-20(14-21(22)23)31(25,29)30/h3-12,15,17-18H,13-14,16,19H2,1-2H3,(H2,29,33,34);2,4-7,10,12-13H,3,8-9,11,14-15H2,1H3,(H2,27,31,32);4-8,11,13-14,16,29H,9-10,12,15H2,1-3H3,(H2,25,30,31);3,5-8,11,13-14H,4,10,12,15H2,1-2H3,(H2,25,29,30)
InChIKeyRDSACNPYCGCCTK-UHFFFAOYSA-N
MW1889.27 g/mol
LogP13.52
Rot. Bonds33

About 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide

4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (PubChem CID 160596504) has the molecular formula C95H107F6N17O10S4 and a molecular weight of 1889.27 g/mol. Its IUPAC name is 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
PubChem CID160596504
Molecular FormulaC95H107F6N17O10S4
Molecular Weight1889.27 g/mol
Exact Mass1887.72
IUPAC Name4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(Cc2cc(CN(C)CCC#N)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN(C)CCOc3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN(CCO)C(C)C)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN3CCCC(F)(F)C3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1
InChIInChI=1S/C27H29FN4O3S.C23H25F3N4O2S.C23H29FN4O3S.C22H24FN5O2S/c1-20-7-6-8-21(15-20)16-23-17-22(19-31(2)13-14-35-24-9-4-3-5-10-24)30-32(23)27-12-11-25(18-26(27)28)36(29,33)34;1-16-4-2-5-17(10-16)11-19-12-18(14-29-9-3-8-23(25,26)15-29)28-30(19)22-7-6-20(13-21(22)24)33(27,31)32;1-16(2)27(9-10-29)15-19-13-20(12-18-6-4-5-17(3)11-18)28(26-19)23-8-7-21(14-22(23)24)32(25,30)31;1-16-5-3-6-17(11-16)12-19-13-18(15-27(2)10-4-9-24)26-28(19)22-8-7-20(14-21(22)23)31(25,29)30/h3-12,15,17-18H,13-14,16,19H2,1-2H3,(H2,29,33,34);2,4-7,10,12-13H,3,8-9,11,14-15H2,1H3,(H2,27,31,32);4-8,11,13-14,16,29H,9-10,12,15H2,1-3H3,(H2,25,30,31);3,5-8,11,13-14H,4,10,12,15H2,1-2H3,(H2,25,29,30)
InChIKeyRDSACNPYCGCCTK-UHFFFAOYSA-N
XLogP13.52
TPSA378.13 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.27
LogP ≤ 513.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide with MolForge

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Related Compounds

4-[3-[(4,4-Difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[[2,2-difluoropropyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[[ethyl(2-hydroxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-methoxyethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide
CID 158052413
4-[5-benzyl-3-(3,6-dihydro-2H-pyridin-1-ylmethyl)pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-[(2,6-dimethylmorpholin-4-yl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[5-benzyl-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide;4-[5-benzyl-3-(hydroxymethyl)pyrazol-1-yl]-3-fluorobenzenesulfonamide
CID 160803988

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide (CID 160596504) is 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is Cc1cccc(Cc2cc(CN(C)CCC#N)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN(C)CCOc3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN(CCO)C(C)C)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.Cc1cccc(Cc2cc(CN3CCCC(F)(F)C3)nn2-c2ccc(S(N)(=O)=O)cc2F)c1.
What is the InChIKey of 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is RDSACNPYCGCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S.C23H25F3N4O2S.C23H29FN4O3S.C22H24FN5O2S/c1-20-7-6-8-21(15-20)16-23-17-22(19-31(2)13-14-35-24-9-4-3-5-10-24)30-32(23)27-12-11-25(18-26(27)28)36(29,33)34;1-16-4-2-5-17(10-16)11-19-12-18(14-29-9-3-8-23(25,26)15-29)28-30(19)22-7-6-20(13-21(22)24)33(27,31)32;1-16(2)27(9-10-29)15-19-13-20(12-18-6-4-5-17(3)11-18)28(26-19)23-8-7-21(14-22(23)24)32(25,30)31;1-16-5-3-6-17(11-16)12-19-13-18(15-27(2)10-4-9-24)26-28(19)22-8-7-20(14-21(22)23)31(25,29)30/h3-12,15,17-18H,13-14,16,19H2,1-2H3,(H2,29,33,34);2,4-7,10,12-13H,3,8-9,11,14-15H2,1H3,(H2,27,31,32);4-8,11,13-14,16,29H,9-10,12,15H2,1-3H3,(H2,25,30,31);3,5-8,11,13-14H,4,10,12,15H2,1-2H3,(H2,25,29,30).
What are the key properties of 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide?
4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 1889.27 g/mol, XLogP of 13.52, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-cyanoethyl(methyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;4-[3-[(3,3-difluoropiperidin-1-yl)methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]-3-fluorobenzenesulfonamide;3-fluoro-4-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide;3-fluoro-4-[3-[[methyl(2-phenoxyethyl)amino]methyl]-5-[(3-methylphenyl)methyl]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 160596504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).