13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone

C41H42Cl2N6O7S2 — CID 159715666

About 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone

13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone (PubChem CID 159715666) has the molecular formula C41H42Cl2N6O7S2 and a molecular weight of 865.86 g/mol. Its IUPAC name is 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone.

Molecular Properties

• Compound Name: 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone
• PubChem CID: 159715666
• Molecular Formula: C41H42Cl2N6O7S2
• Molecular Weight: 865.86 g/mol
• Exact Mass: 864.19
• IUPAC Name: 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone
• SMILES: CC(=O)C1=Cc2cc(Cl)ccc2C(N2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(C(=O)O)c3cccnc32)CC1
• InChI: InChI=1S/C21H22ClN3O3S.C20H20ClN3O4S/c1-14(26)19-13-15-12-16(22)5-6-17(15)21(20-18(19)4-3-7-23-20)24-8-10-25(11-9-24)29(2,27)28;1-29(27,28)24-9-7-23(8-10-24)19-15-5-4-14(21)11-13(15)12-17(20(25)26)16-3-2-6-22-18(16)19/h3-7,12-13,21H,8-11H2,1-2H3;2-6,11-12,19H,7-10H2,1H3,(H,25,26)
• InChIKey: MZJXRMWJWUDOID-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 161.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone (CID 159715666) is 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone.

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

The canonical SMILES for 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone is CC(=O)C1=Cc2cc(Cl)ccc2C(N2CCN(S(C)(=O)=O)CC2)c2ncccc21.CS(=O)(=O)N1CCN(C2c3ccc(Cl)cc3C=C(C(=O)O)c3cccnc32)CC1.

What is the InChIKey of 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone?

The InChIKey is MZJXRMWJWUDOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S.C20H20ClN3O4S/c1-14(26)19-13-15-12-16(22)5-6-17(15)21(20-18(19)4-3-7-23-20)24-8-10-25(11-9-24)29(2,27)28;1-29(27,28)24-9-7-23(8-10-24)19-15-5-4-14(21)11-13(15)12-17(20(25)26)16-3-2-6-22-18(16)19/h3-7,12-13,21H,8-11H2,1-2H3;2-6,11-12,19H,7-10H2,1H3,(H,25,26).

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

13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone has a molecular weight of 865.86 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-9-carboxylic acid;1-[13-chloro-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]ethanone is sourced from PubChem (CID 159715666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).