N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide

C22H20Cl2N4O4S — CID 90011994

IUPACN-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
SMILESCc1cccc(S(=O)(=O)N2CC(N)COc3ncc(NC(=O)c4c(Cl)cccc4Cl)cc32)c1
InChIInChI=1S/C22H20Cl2N4O4S/c1-13-4-2-5-16(8-13)33(30,31)28-11-14(25)12-32-22-19(28)9-15(10-26-22)27-21(29)20-17(23)6-3-7-18(20)24/h2-10,14H,11-12,25H2,1H3,(H,27,29)
InChIKeyWJEOKQCHXLIESG-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.86
Rot. Bonds4

About N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide

N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide (PubChem CID 90011994) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
PubChem CID90011994
Molecular FormulaC22H20Cl2N4O4S
Molecular Weight507.40 g/mol
Exact Mass506.06
IUPAC NameN-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
SMILESCc1cccc(S(=O)(=O)N2CC(N)COc3ncc(NC(=O)c4c(Cl)cccc4Cl)cc32)c1
InChIInChI=1S/C22H20Cl2N4O4S/c1-13-4-2-5-16(8-13)33(30,31)28-11-14(25)12-32-22-19(28)9-15(10-26-22)27-21(29)20-17(23)6-3-7-18(20)24/h2-10,14H,11-12,25H2,1H3,(H,27,29)
InChIKeyWJEOKQCHXLIESG-UHFFFAOYSA-N
XLogP3.86
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide (CID 90011994) is N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide is Cc1cccc(S(=O)(=O)N2CC(N)COc3ncc(NC(=O)c4c(Cl)cccc4Cl)cc32)c1.
What is the InChIKey of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
The InChIKey is WJEOKQCHXLIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4S/c1-13-4-2-5-16(8-13)33(30,31)28-11-14(25)12-32-22-19(28)9-15(10-26-22)27-21(29)20-17(23)6-3-7-18(20)24/h2-10,14H,11-12,25H2,1H3,(H,27,29).
What are the key properties of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide has a molecular weight of 507.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 90011994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).