8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C25H31ClN2O4S — CID 73295519

IUPAC8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CCN(C)CC3)ccc21
InChIInChI=1S/C25H31ClN2O4S/c1-5-28-21-11-6-18(16-22(21)32-17-24(2,3)23(28)29)25(12-14-27(4)15-13-25)33(30,31)20-9-7-19(26)8-10-20/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyWJOAVERPXWXRGI-UHFFFAOYSA-N
MW491.05 g/mol
LogP4.51
Rot. Bonds4

About 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 73295519) has the molecular formula C25H31ClN2O4S and a molecular weight of 491.05 g/mol. Its IUPAC name is 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID73295519
Molecular FormulaC25H31ClN2O4S
Molecular Weight491.05 g/mol
Exact Mass490.17
IUPAC Name8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CCN(C)CC3)ccc21
InChIInChI=1S/C25H31ClN2O4S/c1-5-28-21-11-6-18(16-22(21)32-17-24(2,3)23(28)29)25(12-14-27(4)15-13-25)33(30,31)20-9-7-19(26)8-10-20/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyWJOAVERPXWXRGI-UHFFFAOYSA-N
XLogP4.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.05
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 73295519) is 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is CCN1C(=O)C(C)(C)COc2cc(C3(S(=O)(=O)c4ccc(Cl)cc4)CCN(C)CC3)ccc21.
What is the InChIKey of 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is WJOAVERPXWXRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4S/c1-5-28-21-11-6-18(16-22(21)32-17-24(2,3)23(28)29)25(12-14-27(4)15-13-25)33(30,31)20-9-7-19(26)8-10-20/h6-11,16H,5,12-15,17H2,1-4H3.
What are the key properties of 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 491.05 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-chlorophenyl)sulfonyl-1-methylpiperidin-4-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 73295519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).