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

C27H27ClN4O3S — CID 10768364

IUPACN-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C27H27ClN4O3S/c1-36(34,35)31-23-16-21-3-2-20-15-22(28)4-5-24(20)26(27(21)30-17-23)19-8-12-32(13-9-19)25(33)14-18-6-10-29-11-7-18/h4-7,10-11,15-17,31H,2-3,8-9,12-14H2,1H3
InChIKeyUMEAOCQWTBLFJV-UHFFFAOYSA-N
MW523.06 g/mol
LogP4.27
Rot. Bonds4

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

N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide (PubChem CID 10768364) has the molecular formula C27H27ClN4O3S and a molecular weight of 523.06 g/mol. Its IUPAC name is N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide
PubChem CID10768364
Molecular FormulaC27H27ClN4O3S
Molecular Weight523.06 g/mol
Exact Mass522.15
IUPAC NameN-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1
InChIInChI=1S/C27H27ClN4O3S/c1-36(34,35)31-23-16-21-3-2-20-15-22(28)4-5-24(20)26(27(21)30-17-23)19-8-12-32(13-9-19)25(33)14-18-6-10-29-11-7-18/h4-7,10-11,15-17,31H,2-3,8-9,12-14H2,1H3
InChIKeyUMEAOCQWTBLFJV-UHFFFAOYSA-N
XLogP4.27
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide?
The IUPAC name of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide (CID 10768364) is N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide.
What is the SMILES notation for N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide?
The canonical SMILES for N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1.
What is the InChIKey of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide?
The InChIKey is UMEAOCQWTBLFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3S/c1-36(34,35)31-23-16-21-3-2-20-15-22(28)4-5-24(20)26(27(21)30-17-23)19-8-12-32(13-9-19)25(33)14-18-6-10-29-11-7-18/h4-7,10-11,15-17,31H,2-3,8-9,12-14H2,1H3.
What are the key properties of N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide?
N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide has a molecular weight of 523.06 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-chloro-2-[1-(2-pyridin-4-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl]methanesulfonamide is sourced from PubChem (CID 10768364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).