3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

C20H23ClN2O4S — CID 40956799

IUPAC3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C20H23ClN2O4S/c1-4-10-23-17-9-8-15(12-18(17)27-13-20(2,3)19(23)24)22-28(25,26)16-7-5-6-14(21)11-16/h5-9,11-12,22H,4,10,13H2,1-3H3
InChIKeyCYSVHZARGJBUKY-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.30
Rot. Bonds5

About 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide

3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (PubChem CID 40956799) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
PubChem CID40956799
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21
InChIInChI=1S/C20H23ClN2O4S/c1-4-10-23-17-9-8-15(12-18(17)27-13-20(2,3)19(23)24)22-28(25,26)16-7-5-6-14(21)11-16/h5-9,11-12,22H,4,10,13H2,1-3H3
InChIKeyCYSVHZARGJBUKY-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide (CID 40956799) is 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc21.
What is the InChIKey of 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
The InChIKey is CYSVHZARGJBUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-10-23-17-9-8-15(12-18(17)27-13-20(2,3)19(23)24)22-28(25,26)16-7-5-6-14(21)11-16/h5-9,11-12,22H,4,10,13H2,1-3H3.
What are the key properties of 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide?
3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide has a molecular weight of 422.93 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide is sourced from PubChem (CID 40956799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).