2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid

C26H23ClN2O4S — CID 22921993

IUPAC2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31)
InChIKeyGRRMWBDVTRJFNS-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.82
Rot. Bonds3

About 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 22921993) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID22921993
Molecular FormulaC26H23ClN2O4S
Molecular Weight495.00 g/mol
Exact Mass494.11
IUPAC Name2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31)
InChIKeyGRRMWBDVTRJFNS-UHFFFAOYSA-N
XLogP4.82
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid (CID 22921993) is 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is GRRMWBDVTRJFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c27-20-9-10-21-19(16-20)8-7-18-4-3-13-28-25(18)24(21)17-11-14-29(15-12-17)34(32,33)23-6-2-1-5-22(23)26(30)31/h1-6,9-10,13,16H,7-8,11-12,14-15H2,(H,30,31).
What are the key properties of 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid?
2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 495.00 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 22921993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).