2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide

C31H33Cl2N3O6S — CID 46847921

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(-c2cccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)c2)cc1
InChIInChI=1S/C31H33Cl2N3O6S/c1-3-43(39,40)24-9-7-21(8-10-24)22-5-4-6-23(15-22)28(18-35-11-13-41-14-12-35)34(2)30(37)19-36-27-16-25(32)26(33)17-29(27)42-20-31(36)38/h4-10,15-17,28H,3,11-14,18-20H2,1-2H3
InChIKeySXGKHJRFFSWRRR-UHFFFAOYSA-N
MW646.59 g/mol
LogP4.71
Rot. Bonds9

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide (PubChem CID 46847921) has the molecular formula C31H33Cl2N3O6S and a molecular weight of 646.59 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
PubChem CID46847921
Molecular FormulaC31H33Cl2N3O6S
Molecular Weight646.59 g/mol
Exact Mass645.15
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(-c2cccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)c2)cc1
InChIInChI=1S/C31H33Cl2N3O6S/c1-3-43(39,40)24-9-7-21(8-10-24)22-5-4-6-23(15-22)28(18-35-11-13-41-14-12-35)34(2)30(37)19-36-27-16-25(32)26(33)17-29(27)42-20-31(36)38/h4-10,15-17,28H,3,11-14,18-20H2,1-2H3
InChIKeySXGKHJRFFSWRRR-UHFFFAOYSA-N
XLogP4.71
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57489027
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(3-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46940755
N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71131167
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57488840
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 69250904
N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
CID 46846401
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-2-morpholin-4-ylethyl]acetamide
CID 57489026
2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46847713
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 142725856
N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71056650
N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 142725877
6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide
CID 143616013

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide (CID 46847921) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide is CCS(=O)(=O)c1ccc(-c2cccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)c2)cc1.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
The InChIKey is SXGKHJRFFSWRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6S/c1-3-43(39,40)24-9-7-21(8-10-24)22-5-4-6-23(15-22)28(18-35-11-13-41-14-12-35)34(2)30(37)19-36-27-16-25(32)26(33)17-29(27)42-20-31(36)38/h4-10,15-17,28H,3,11-14,18-20H2,1-2H3.
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide has a molecular weight of 646.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide is sourced from PubChem (CID 46847921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).