1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C125H156F12N24O15S5 — CID 159205807

About 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 159205807) has the molecular formula C125H156F12N24O15S5 and a molecular weight of 2623.09 g/mol. Its IUPAC name is 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 159205807
• Molecular Formula: C125H156F12N24O15S5
• Molecular Weight: 2623.09 g/mol
• Exact Mass: 2621.06
• IUPAC Name: 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1.CCN1CCN(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccn(CC(F)(F)F)n2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccn(CC(F)(F)F)n2)c(C(C)C)c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1
• InChI: InChI=1S/2C27H34F3N5O3S.C26H28F3N5O3S.C26H32F3N5O3S.C19H28N4O3S/c2*1-18(2)23-13-20(5)14-24(19(3)4)25(23)31-26(36)33-39(37,38)35(15-21-9-7-6-8-10-21)16-22-11-12-34(32-22)17-27(28,29)30;27-26(28,29)17-33-13-12-21(31-33)16-34(15-18-6-2-1-3-7-18)38(36,37)32-25(35)30-24-22-10-4-8-19(22)14-20-9-5-11-23(20)24;1-18(2)22-11-8-12-23(19(3)4)24(22)30-25(35)32-38(36,37)34(15-20-9-6-5-7-10-20)16-21-13-14-33(31-21)17-26(27,28)29;1-2-22-9-11-23(12-10-22)27(25,26)21-19(24)20-18-16-7-3-5-14(16)13-15-6-4-8-17(15)18/h2*6-14,18-19H,15-17H2,1-5H3,(H2,31,33,36);1-3,6-7,12-14H,4-5,8-11,15-17H2,(H2,30,32,35);5-14,18-19H,15-17H2,1-4H3,(H2,30,32,35);13H,2-12H2,1H3,(H2,20,21,24)
• InChIKey: KPWFJIHQKAJIGA-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 467.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2623.09
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 159205807) is 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1.CCN1CCN(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccn(CC(F)(F)F)n2)c(C(C)C)c1.Cc1cc(C(C)C)c(NC(=O)NS(=O)(=O)N(Cc2ccccc2)Cc2ccn(CC(F)(F)F)n2)c(C(C)C)c1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)N(Cc1ccccc1)Cc1ccn(CC(F)(F)F)n1.

What is the InChIKey of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is KPWFJIHQKAJIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34F3N5O3S.C26H28F3N5O3S.C26H32F3N5O3S.C19H28N4O3S/c2*1-18(2)23-13-20(5)14-24(19(3)4)25(23)31-26(36)33-39(37,38)35(15-21-9-7-6-8-10-21)16-22-11-12-34(32-22)17-27(28,29)30;27-26(28,29)17-33-13-12-21(31-33)16-34(15-18-6-2-1-3-7-18)38(36,37)32-25(35)30-24-22-10-4-8-19(22)14-20-9-5-11-23(20)24;1-18(2)22-11-8-12-23(19(3)4)24(22)30-25(35)32-38(36,37)34(15-20-9-6-5-7-10-20)16-21-13-14-33(31-21)17-26(27,28)29;1-2-22-9-11-23(12-10-22)27(25,26)21-19(24)20-18-16-7-3-5-14(16)13-15-6-4-8-17(15)18/h2*6-14,18-19H,15-17H2,1-5H3,(H2,31,33,36);1-3,6-7,12-14H,4-5,8-11,15-17H2,(H2,30,32,35);5-14,18-19H,15-17H2,1-4H3,(H2,30,32,35);13H,2-12H2,1H3,(H2,20,21,24).

What are the key properties of 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 2623.09 g/mol, XLogP of 24.06, 42 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;bis(1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(4-ethylpiperazin-1-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 159205807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).