1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide

C22H27ClN2O4S — CID 40957243

IUPAC1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H27ClN2O4S/c1-15(2)12-25-19-9-8-18(11-20(19)29-14-22(3,4)21(25)26)24-30(27,28)13-16-6-5-7-17(23)10-16/h5-11,15,24H,12-14H2,1-4H3
InChIKeyHNVLCRBTUKQACQ-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.69
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide

1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide (PubChem CID 40957243) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide
PubChem CID40957243
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide
SMILESCC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H27ClN2O4S/c1-15(2)12-25-19-9-8-18(11-20(19)29-14-22(3,4)21(25)26)24-30(27,28)13-16-6-5-7-17(23)10-16/h5-11,15,24H,12-14H2,1-4H3
InChIKeyHNVLCRBTUKQACQ-UHFFFAOYSA-N
XLogP4.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide (CID 40957243) is 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide is CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21.
What is the InChIKey of 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide?
The InChIKey is HNVLCRBTUKQACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-15(2)12-25-19-9-8-18(11-20(19)29-14-22(3,4)21(25)26)24-30(27,28)13-16-6-5-7-17(23)10-16/h5-11,15,24H,12-14H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide?
1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide has a molecular weight of 450.99 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]methanesulfonamide is sourced from PubChem (CID 40957243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).