N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C22H23N3O5S — CID 53310122

IUPACN-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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(N4CCC5(CC4)OCCO5)cc3c(=O)c2c1
InChIInChI=1S/C22H23N3O5S/c1-31(27,28)24-16-4-2-15-3-5-20-19(21(26)18(15)12-16)13-17(14-23-20)25-8-6-22(7-9-25)29-10-11-30-22/h2-5,12-14,24H,6-11H2,1H3
InChIKeyXPOKTAOPEQLJEW-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.46
Rot. Bonds3

About N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 53310122) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID53310122
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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(N4CCC5(CC4)OCCO5)cc3c(=O)c2c1
InChIInChI=1S/C22H23N3O5S/c1-31(27,28)24-16-4-2-15-3-5-20-19(21(26)18(15)12-16)13-17(14-23-20)25-8-6-22(7-9-25)29-10-11-30-22/h2-5,12-14,24H,6-11H2,1H3
InChIKeyXPOKTAOPEQLJEW-UHFFFAOYSA-N
XLogP2.46
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide with MolForge

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Related Compounds

N-(5-oxo-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15981007
N-(2-oxo-5-pyridin-4-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981107
N-(2-oxo-5-pyridin-3-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981108
N-[3-(4-isopropylpiperazin-1-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]methanesulfonamide
CID 16035632
N-(5-morpholin-4-yl-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 16035634
N-methyl-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 53309972
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
N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 53310120
N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 53310121
N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 53310262
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethanesulfonamide
CID 53310397
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)ethenesulfonamide
CID 53310398

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 53310122) is N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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(N4CCC5(CC4)OCCO5)cc3c(=O)c2c1.
What is the InChIKey of N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is XPOKTAOPEQLJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-31(27,28)24-16-4-2-15-3-5-20-19(21(26)18(15)12-16)13-17(14-23-20)25-8-6-22(7-9-25)29-10-11-30-22/h2-5,12-14,24H,6-11H2,1H3.
What are the key properties of N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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 441.51 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-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 53310122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).