N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C83H89F3N20O7S4 — CID 159203015

About N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 159203015) has the molecular formula C83H89F3N20O7S4 and a molecular weight of 1664.02 g/mol. Its IUPAC name is N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 159203015
• Molecular Formula: C83H89F3N20O7S4
• Molecular Weight: 1664.02 g/mol
• Exact Mass: 1662.61
• IUPAC Name: N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3ccccc3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)C3CCCCC3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C29H28F3N7O2S.C28H29N7O2S.C26H32N6O3S2/c30-29(31,32)21-5-3-6-22(15-21)38-28(40)36-17-19-9-11-20(12-10-19)25-18-35-27-37-23-7-4-8-24(16-23)42(33,41)14-2-1-13-34-26(25)39-27;29-38(37)16-5-4-15-30-26-25(19-31-27(35-26)33-23-9-6-10-24(38)17-23)21-13-11-20(12-14-21)18-32-28(36)34-22-7-2-1-3-8-22;27-36(33)16-5-4-15-28-25-24(18-29-26(31-25)30-21-7-6-10-23(36)17-21)19-11-13-20(14-12-19)32-37(34,35)22-8-2-1-3-9-22/h3-12,15-16,18,33H,1-2,13-14,17H2,(H2,36,38,40)(H2,34,35,37,39);1-3,6-14,17,19,29H,4-5,15-16,18H2,(H2,32,34,36)(H2,30,31,33,35);6-7,10-14,17-18,22,27,32H,1-5,8-9,15-16H2,(H2,28,29,30,31)
• InChIKey: KPNJGSGZOKUMAA-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 400.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1664.02
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 159203015) is N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3ccccc3)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NS(=O)(=O)C3CCCCC3)cc2)Nc2cccc1c2.

What is the InChIKey of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KPNJGSGZOKUMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2S.C28H29N7O2S.C26H32N6O3S2/c30-29(31,32)21-5-3-6-22(15-21)38-28(40)36-17-19-9-11-20(12-10-19)25-18-35-27-37-23-7-4-8-24(16-23)42(33,41)14-2-1-13-34-26(25)39-27;29-38(37)16-5-4-15-30-26-25(19-31-27(35-26)33-23-9-6-10-24(38)17-23)21-13-11-20(12-14-21)18-32-28(36)34-22-7-2-1-3-8-22;27-36(33)16-5-4-15-28-25-24(18-29-26(31-25)30-21-7-6-10-23(36)17-21)19-11-13-20(14-12-19)32-37(34,35)22-8-2-1-3-9-22/h3-12,15-16,18,33H,1-2,13-14,17H2,(H2,36,38,40)(H2,34,35,37,39);1-3,6-14,17,19,29H,4-5,15-16,18H2,(H2,32,34,36)(H2,30,31,33,35);6-7,10-14,17-18,22,27,32H,1-5,8-9,15-16H2,(H2,28,29,30,31).

What are the key properties of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1664.02 g/mol, XLogP of 18.23, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclohexanesulfonamide;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-phenylurea;1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159203015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).