N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide

C23H20N4O3S — CID 46842277

IUPACN-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide
SMILESCN(c1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1)S(C)(=O)=O
InChIInChI=1S/C23H20N4O3S/c1-25(31(2,29)30)17-12-10-16(11-13-17)15-27-22-21(24-20-9-5-6-14-26(20)22)18-7-3-4-8-19(18)23(27)28/h3-14H,15H2,1-2H3
InChIKeyZEVDOAUHLQZMTK-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.25
Rot. Bonds4

About N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide

N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide (PubChem CID 46842277) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide
PubChem CID46842277
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide
SMILESCN(c1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1)S(C)(=O)=O
InChIInChI=1S/C23H20N4O3S/c1-25(31(2,29)30)17-12-10-16(11-13-17)15-27-22-21(24-20-9-5-6-14-26(20)22)18-7-3-4-8-19(18)23(27)28/h3-14H,15H2,1-2H3
InChIKeyZEVDOAUHLQZMTK-UHFFFAOYSA-N
XLogP3.25
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide (CID 46842277) is N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide is CN(c1ccc(Cn2c(=O)c3ccccc3c3nc4ccccn4c32)cc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is ZEVDOAUHLQZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-25(31(2,29)30)17-12-10-16(11-13-17)15-27-22-21(24-20-9-5-6-14-26(20)22)18-7-3-4-8-19(18)23(27)28/h3-14H,15H2,1-2H3.
What are the key properties of N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide?
N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 432.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46842277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).