2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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

C85H81Cl2F7N20O7S4 — CID 159103465

IUPAC2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2cccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2cccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2)Nc2cccc1c2
InChIInChI=1S/C29H27F4N7O2S.C29H28F3N7O2S.C27H26Cl2N6O3S2/c30-24-10-9-20(29(31,32)33)14-25(24)39-28(41)37-16-18-5-3-6-19(13-18)23-17-36-27-38-21-7-4-8-22(15-21)43(34,42)12-2-1-11-35-26(23)40-27;30-29(31,32)21-8-4-9-22(15-21)38-28(40)36-17-19-6-3-7-20(14-19)25-18-35-27-37-23-10-5-11-24(16-23)42(33,41)13-2-1-12-34-26(25)39-27;28-23-7-4-8-24(25(23)29)40(37,38)33-16-18-9-11-19(12-10-18)22-17-32-27-34-20-5-3-6-21(15-20)39(30,36)14-2-1-13-31-26(22)35-27/h3-10,13-15,17,34H,1-2,11-12,16H2,(H2,37,39,41)(H2,35,36,38,40);3-11,14-16,18,33H,1-2,12-13,17H2,(H2,36,38,40)(H2,34,35,37,39);3-12,15,17,30,33H,1-2,13-14,16H2,(H2,31,32,34,35)
InChIKeyKDORCAMVUSWOPZ-UHFFFAOYSA-N
MW1826.88 g/mol
LogP20.10
Rot. Bonds13

About 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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

2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 159103465) has the molecular formula C85H81Cl2F7N20O7S4 and a molecular weight of 1826.88 g/mol. Its IUPAC name is 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 Name2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 CID159103465
Molecular FormulaC85H81Cl2F7N20O7S4
Molecular Weight1826.88 g/mol
Exact Mass1824.47
IUPAC Name2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2cccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2cccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2)Nc2cccc1c2
InChIInChI=1S/C29H27F4N7O2S.C29H28F3N7O2S.C27H26Cl2N6O3S2/c30-24-10-9-20(29(31,32)33)14-25(24)39-28(41)37-16-18-5-3-6-19(13-18)23-17-36-27-38-21-7-4-8-22(15-21)43(34,42)12-2-1-11-35-26(23)40-27;30-29(31,32)21-8-4-9-22(15-21)38-28(40)36-17-19-6-3-7-20(14-19)25-18-35-27-37-23-10-5-11-24(16-23)42(33,41)13-2-1-12-34-26(25)39-27;28-23-7-4-8-24(25(23)29)40(37,38)33-16-18-9-11-19(12-10-18)22-17-32-27-34-20-5-3-6-21(15-20)39(30,36)14-2-1-13-31-26(22)35-27/h3-10,13-15,17,34H,1-2,11-12,16H2,(H2,37,39,41)(H2,35,36,38,40);3-11,14-16,18,33H,1-2,12-13,17H2,(H2,36,38,40)(H2,34,35,37,39);3-12,15,17,30,33H,1-2,13-14,16H2,(H2,31,32,34,35)
InChIKeyKDORCAMVUSWOPZ-UHFFFAOYSA-N
XLogP20.10
TPSA400.71 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001826.88
LogP ≤ 520.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 159103465) is 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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(CNS(=O)(=O)c3cccc(Cl)c3Cl)cc2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2cccc(CNC(=O)Nc3cc(C(F)(F)F)ccc3F)c2)Nc2cccc1c2.[H]N=S1(=O)CCCCNc2nc(ncc2-c2cccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)c2)Nc2cccc1c2.
What is the InChIKey of 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 KDORCAMVUSWOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O2S.C29H28F3N7O2S.C27H26Cl2N6O3S2/c30-24-10-9-20(29(31,32)33)14-25(24)39-28(41)37-16-18-5-3-6-19(13-18)23-17-36-27-38-21-7-4-8-22(15-21)43(34,42)12-2-1-11-35-26(23)40-27;30-29(31,32)21-8-4-9-22(15-21)38-28(40)36-17-19-6-3-7-20(14-19)25-18-35-27-37-23-10-5-11-24(16-23)42(33,41)13-2-1-12-34-26(25)39-27;28-23-7-4-8-24(25(23)29)40(37,38)33-16-18-9-11-19(12-10-18)22-17-32-27-34-20-5-3-6-21(15-20)39(30,36)14-2-1-13-31-26(22)35-27/h3-10,13-15,17,34H,1-2,11-12,16H2,(H2,37,39,41)(H2,35,36,38,40);3-11,14-16,18,33H,1-2,12-13,17H2,(H2,36,38,40)(H2,34,35,37,39);3-12,15,17,30,33H,1-2,13-14,16H2,(H2,31,32,34,35).
What are the key properties of 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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?
2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 1826.88 g/mol, XLogP of 20.10, 13 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-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]methyl]benzenesulfonamide;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[[3-(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]urea;1-[[3-(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 159103465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).