N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide

C20H21N3O3S — CID 53310119

IUPACN-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(N4CCCCC4)cc3c(=O)c2c1
InChIInChI=1S/C20H21N3O3S/c1-27(25,26)22-15-7-5-14-6-8-19-18(20(24)17(14)11-15)12-16(13-21-19)23-9-3-2-4-10-23/h5-8,11-13,22H,2-4,9-10H2,1H3
InChIKeyBFGPCWYLULJFQP-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.11
Rot. Bonds3

About N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide

N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide (PubChem CID 53310119) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
PubChem CID53310119
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(N4CCCCC4)cc3c(=O)c2c1
InChIInChI=1S/C20H21N3O3S/c1-27(25,26)22-15-7-5-14-6-8-19-18(20(24)17(14)11-15)12-16(13-21-19)23-9-3-2-4-10-23/h5-8,11-13,22H,2-4,9-10H2,1H3
InChIKeyBFGPCWYLULJFQP-UHFFFAOYSA-N
XLogP3.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The IUPAC name of N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide (CID 53310119) is N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide.
What is the SMILES notation for N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The canonical SMILES for N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCCCC4)cc3c(=O)c2c1.
What is the InChIKey of N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The InChIKey is BFGPCWYLULJFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27(25,26)22-15-7-5-14-6-8-19-18(20(24)17(14)11-15)12-16(13-21-19)23-9-3-2-4-10-23/h5-8,11-13,22H,2-4,9-10H2,1H3.
What are the key properties of N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-5-piperidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide is sourced from PubChem (CID 53310119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).