[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

C22H25ClN2O5S2 — CID 59677503

IUPAC[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
SMILESCS(=O)(=O)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
InChIInChI=1S/C22H25ClN2O5S2/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/h3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3
InChIKeyZYUIFUOJCURUNX-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.37
Rot. Bonds5

About [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-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 59677503) has the molecular formula C22H25ClN2O5S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is [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-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 CID59677503
Molecular FormulaC22H25ClN2O5S2
Molecular Weight497.04 g/mol
Exact Mass496.09
IUPAC Name[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
SMILESCS(=O)(=O)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
InChIInChI=1S/C22H25ClN2O5S2/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/h3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3
InChIKeyZYUIFUOJCURUNX-UHFFFAOYSA-N
XLogP3.37
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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-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 59677503) is [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-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-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)OCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.
What is the InChIKey of [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 ZYUIFUOJCURUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S2/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/h3-6,9,12-13,15,21H,7-8,10-11,14H2,1-2H3.
What are the key properties of [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-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 497.04 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 59677503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).