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

C23H27ClN2O4S — CID 123665677

IUPAC8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-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)CCNC3)ccc21
InChIInChI=1S/C23H27ClN2O4S/c1-4-26-19-10-5-16(13-20(19)30-15-22(2,3)21(26)27)23(11-12-25-14-23)31(28,29)18-8-6-17(24)7-9-18/h5-10,13,25H,4,11-12,14-15H2,1-3H3
InChIKeyLFJLWPCTZKSRRN-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.77
Rot. Bonds4

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

8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 123665677) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID123665677
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-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)CCNC3)ccc21
InChIInChI=1S/C23H27ClN2O4S/c1-4-26-19-10-5-16(13-20(19)30-15-22(2,3)21(26)27)23(11-12-25-14-23)31(28,29)18-8-6-17(24)7-9-18/h5-10,13,25H,4,11-12,14-15H2,1-3H3
InChIKeyLFJLWPCTZKSRRN-UHFFFAOYSA-N
XLogP3.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 123665677) is 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-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)CCNC3)ccc21.
What is the InChIKey of 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is LFJLWPCTZKSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-4-26-19-10-5-16(13-20(19)30-15-22(2,3)21(26)27)23(11-12-25-14-23)31(28,29)18-8-6-17(24)7-9-18/h5-10,13,25H,4,11-12,14-15H2,1-3H3.
What are the key properties of 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 463.00 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 123665677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).