N-benzyl-N-[[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]pyridin-2-amine;[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

C55H58Cl2N6O7S3 — CID 158453144

About N-benzyl-N-[[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]pyridin-2-amine;[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

N-benzyl-N-[[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]pyridin-2-amine;[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 158453144) has the molecular formula C55H58Cl2N6O7S3 and a molecular weight of 1082.21 g/mol. Its IUPAC name is N-benzyl-N-[[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]pyridin-2-amine;[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: N-benzyl-N-[[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]pyridin-2-amine;[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: 158453144
• Molecular Formula: C55H58Cl2N6O7S3
• Molecular Weight: 1082.21 g/mol
• Exact Mass: 1080.29
• IUPAC Name: N-benzyl-N-[[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]pyridin-2-amine;[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(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1.CS(=O)(=O)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
• InChI: InChI=1S/C33H33ClN4O2S.C22H25ClN2O5S2/c1-41(39,40)38-18-14-25(15-19-38)32-29-13-12-28(34)21-26(29)20-27(30-10-7-17-36-33(30)32)23-37(31-11-5-6-16-35-31)22-24-8-3-2-4-9-24;1-31(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/h2-13,16-17,20-21,25,32H,14-15,18-19,22-23H2,1H3;3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3
• InChIKey: HEFZXUYBLYVNJW-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 160.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.21
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[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]pyridin-2-amine;[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 N-benzyl-N-[[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]pyridin-2-amine;[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 158453144) is N-benzyl-N-[[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]pyridin-2-amine;[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 N-benzyl-N-[[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]pyridin-2-amine;[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 N-benzyl-N-[[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]pyridin-2-amine;[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(CN(Cc3ccccc3)c3ccccn3)c3cccnc32)CC1.CS(=O)(=O)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.

What is the InChIKey of N-benzyl-N-[[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]pyridin-2-amine;[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 HEFZXUYBLYVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O2S.C22H25ClN2O5S2/c1-41(39,40)38-18-14-25(15-19-38)32-29-13-12-28(34)21-26(29)20-27(30-10-7-17-36-33(30)32)23-37(31-11-5-6-16-35-31)22-24-8-3-2-4-9-24;1-31(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/h2-13,16-17,20-21,25,32H,14-15,18-19,22-23H2,1H3;3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3.

What are the key properties of N-benzyl-N-[[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]pyridin-2-amine;[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?

N-benzyl-N-[[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]pyridin-2-amine;[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 1082.21 g/mol, XLogP of 9.86, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[[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]pyridin-2-amine;[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 158453144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).