[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]methanol

C21H23ClN2O3S — CID 59677407

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]methanol
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cccnc32)CC1
InChIInChI=1S/C21H23ClN2O3S/c1-28(26,27)24-9-6-14(7-10-24)20-18-5-4-17(22)12-15(18)11-16(13-25)19-3-2-8-23-21(19)20/h2-5,8,11-12,14,20,25H,6-7,9-10,13H2,1H3
InChIKeyWJSHDTSUKAPYGX-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.38
Rot. Bonds3

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]methanol

[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]methanol (PubChem CID 59677407) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 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]methanol.

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]methanol
PubChem CID59677407
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
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]methanol
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cccnc32)CC1
InChIInChI=1S/C21H23ClN2O3S/c1-28(26,27)24-9-6-14(7-10-24)20-18-5-4-17(22)12-15(18)11-16(13-25)19-3-2-8-23-21(19)20/h2-5,8,11-12,14,20,25H,6-7,9-10,13H2,1H3
InChIKeyWJSHDTSUKAPYGX-UHFFFAOYSA-N
XLogP3.38
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]methanol 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]methanol?
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]methanol (CID 59677407) 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]methanol.
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]methanol?
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]methanol is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CO)c3cccnc32)CC1.
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]methanol?
The InChIKey is WJSHDTSUKAPYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-28(26,27)24-9-6-14(7-10-24)20-18-5-4-17(22)12-15(18)11-16(13-25)19-3-2-8-23-21(19)20/h2-5,8,11-12,14,20,25H,6-7,9-10,13H2,1H3.
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]methanol?
[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]methanol has a molecular weight of 418.95 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]methanol is sourced from PubChem (CID 59677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).