N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride

C27H29Cl2N5O3S — CID 90664595

IUPACN-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride
SMILESCCN(CCNS(C)(=O)=O)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C27H27N5O3S.2ClH/c1-4-32(14-13-29-36(3,33)34)20-15-18(2)26-24(16-20)35-25-17-23(30-19-9-11-28-12-10-19)21-7-5-6-8-22(21)27(25)31-26;;/h5-12,15-17,29H,4,13-14H2,1-3H3;2*1H/b30-23+;;
InChIKeyJKTMEPIPFFANKO-RULMAUPOSA-N
MW574.53 g/mol
LogP5.24
Rot. Bonds7

About N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride

N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride (PubChem CID 90664595) has the molecular formula C27H29Cl2N5O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride
PubChem CID90664595
Molecular FormulaC27H29Cl2N5O3S
Molecular Weight574.53 g/mol
Exact Mass573.14
IUPAC NameN-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride
SMILESCCN(CCNS(C)(=O)=O)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl
InChIInChI=1S/C27H27N5O3S.2ClH/c1-4-32(14-13-29-36(3,33)34)20-15-18(2)26-24(16-20)35-25-17-23(30-19-9-11-28-12-10-19)21-7-5-6-8-22(21)27(25)31-26;;/h5-12,15-17,29H,4,13-14H2,1-3H3;2*1H/b30-23+;;
InChIKeyJKTMEPIPFFANKO-RULMAUPOSA-N
XLogP5.24
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride (CID 90664595) is N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride is CCN(CCNS(C)(=O)=O)c1cc(C)c2nc3c4ccccc4/c(=N/c4ccncc4)cc-3oc2c1.Cl.Cl.
What is the InChIKey of N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride?
The InChIKey is JKTMEPIPFFANKO-RULMAUPOSA-N. The full InChI is InChI=1S/C27H27N5O3S.2ClH/c1-4-32(14-13-29-36(3,33)34)20-15-18(2)26-24(16-20)35-25-17-23(30-19-9-11-28-12-10-19)21-7-5-6-8-22(21)27(25)31-26;;/h5-12,15-17,29H,4,13-14H2,1-3H3;2*1H/b30-23+;;.
What are the key properties of N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride?
N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride has a molecular weight of 574.53 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[ethyl-(11-methyl-5-pyridin-4-yliminobenzo[a]phenoxazin-9-yl)amino]ethyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 90664595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).