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

C21H17N3O3S — CID 53310117

IUPACN-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3nc(N)c(-c4ccccc4)cc3c(=O)c2c1
InChIInChI=1S/C21H17N3O3S/c1-28(26,27)24-15-9-7-14-8-10-19-18(20(25)16(14)11-15)12-17(21(22)23-19)13-5-3-2-4-6-13/h2-12,24H,1H3,(H2,22,23)
InChIKeyNZUFZWRHQZKMOY-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.37
Rot. Bonds3

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

N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide (PubChem CID 53310117) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide
PubChem CID53310117
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3nc(N)c(-c4ccccc4)cc3c(=O)c2c1
InChIInChI=1S/C21H17N3O3S/c1-28(26,27)24-15-9-7-14-8-10-19-18(20(25)16(14)11-15)12-17(21(22)23-19)13-5-3-2-4-6-13/h2-12,24H,1H3,(H2,22,23)
InChIKeyNZUFZWRHQZKMOY-UHFFFAOYSA-N
XLogP3.37
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-oxo-5-pyrimidin-5-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981111
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-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
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-14-yl)methanesulfonamide
CID 53309968
N-(2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 53309974
N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-13-yl)methanesulfonamide
CID 53309832
(2-Amino-6-phenylpyridin-3-yl)(phenyl)methanone
CID 12782043
N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981142

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide?
The IUPAC name of N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide (CID 53310117) is N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide.
What is the SMILES notation for N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide?
The canonical SMILES for N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3nc(N)c(-c4ccccc4)cc3c(=O)c2c1.
What is the InChIKey of N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide?
The InChIKey is NZUFZWRHQZKMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-28(26,27)24-15-9-7-14-8-10-19-18(20(25)16(14)11-15)12-17(21(22)23-19)13-5-3-2-4-6-13/h2-12,24H,1H3,(H2,22,23).
What are the key properties of N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide?
N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-14-yl)methanesulfonamide is sourced from PubChem (CID 53310117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).