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

C28H28N4O5S — CID 67411090

IUPAC3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4cccc(C(=O)NCCN5CCOCC5)c4)cc3c(=O)c2c1
InChIInChI=1S/C28H28N4O5S/c1-38(35,36)31-23-7-5-19-6-8-26-25(27(33)24(19)17-23)16-22(18-30-26)20-3-2-4-21(15-20)28(34)29-9-10-32-11-13-37-14-12-32/h2-8,15-18,31H,9-14H2,1H3,(H,29,34)
InChIKeyLWCMEOPPMXKKTQ-UHFFFAOYSA-N
MW532.62 g/mol
LogP2.85
Rot. Bonds7

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

3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 67411090) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID67411090
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4cccc(C(=O)NCCN5CCOCC5)c4)cc3c(=O)c2c1
InChIInChI=1S/C28H28N4O5S/c1-38(35,36)31-23-7-5-19-6-8-26-25(27(33)24(19)17-23)16-22(18-30-26)20-3-2-4-21(15-20)28(34)29-9-10-32-11-13-37-14-12-32/h2-8,15-18,31H,9-14H2,1H3,(H,29,34)
InChIKeyLWCMEOPPMXKKTQ-UHFFFAOYSA-N
XLogP2.85
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

Aminopyridine N-oxide, 59
CID 24746612
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 67411090) is 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide is CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cccc(C(=O)NCCN5CCOCC5)c4)cc3c(=O)c2c1.
What is the InChIKey of 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is LWCMEOPPMXKKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-38(35,36)31-23-7-5-19-6-8-26-25(27(33)24(19)17-23)16-22(18-30-26)20-3-2-4-21(15-20)28(34)29-9-10-32-11-13-37-14-12-32/h2-8,15-18,31H,9-14H2,1H3,(H,29,34).
What are the key properties of 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 532.62 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 67411090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).