13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate

C43H47Cl3N4O7S3 — CID 158288438

About 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate

13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate (PubChem CID 158288438) has the molecular formula C43H47Cl3N4O7S3 and a molecular weight of 934.43 g/mol. Its IUPAC name is 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate
• PubChem CID: 158288438
• Molecular Formula: C43H47Cl3N4O7S3
• Molecular Weight: 934.43 g/mol
• Exact Mass: 932.17
• IUPAC Name: 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCl)c3cccnc32)CC1.CS(=O)(=O)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
• InChI: InChI=1S/C22H25ClN2O5S2.C21H22Cl2N2O2S/c1-31(26,27)25-10-7-15(8-11-25)21-19-6-5-18(23)13-16(19)12-17(14-30-32(2,28)29)20-4-3-9-24-22(20)21;1-28(26,27)25-9-6-14(7-10-25)20-18-5-4-17(23)12-15(18)11-16(13-22)19-3-2-8-24-21(19)20/h3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3;2-5,8,11-12,14,20H,6-7,9-10,13H2,1H3
• InChIKey: GLBJUZQQQPBJTI-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 143.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.43
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate?

The IUPAC name of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate (CID 158288438) is 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate.

What is the SMILES notation for 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate?

The canonical SMILES for 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCl)c3cccnc32)CC1.CS(=O)(=O)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.

What is the InChIKey of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate?

The InChIKey is GLBJUZQQQPBJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S2.C21H22Cl2N2O2S/c1-31(26,27)25-10-7-15(8-11-25)21-19-6-5-18(23)13-16(19)12-17(14-30-32(2,28)29)20-4-3-9-24-22(20)21;1-28(26,27)25-9-6-14(7-10-25)20-18-5-4-17(23)12-15(18)11-16(13-22)19-3-2-8-24-21(19)20/h3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3;2-5,8,11-12,14,20H,6-7,9-10,13H2,1H3.

What are the key properties of 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate?

13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate has a molecular weight of 934.43 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-9-(chloromethyl)-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]methyl methanesulfonate is sourced from PubChem (CID 158288438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).