N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide

C19H22N2O4S — CID 40958696

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)c(C)c1
InChIInChI=1S/C19H22N2O4S/c1-12-5-8-17(13(2)9-12)26(23,24)21-14-6-7-16-15(10-14)20-18(22)19(3,4)11-25-16/h5-10,21H,11H2,1-4H3,(H,20,22)
InChIKeyCEOQNMZPMDMGMV-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.46
Rot. Bonds3

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide (PubChem CID 40958696) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
PubChem CID40958696
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)c(C)c1
InChIInChI=1S/C19H22N2O4S/c1-12-5-8-17(13(2)9-12)26(23,24)21-14-6-7-16-15(10-14)20-18(22)19(3,4)11-25-16/h5-10,21H,11H2,1-4H3,(H,20,22)
InChIKeyCEOQNMZPMDMGMV-UHFFFAOYSA-N
XLogP3.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide (CID 40958696) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)CO3)c(C)c1.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is CEOQNMZPMDMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-12-5-8-17(13(2)9-12)26(23,24)21-14-6-7-16-15(10-14)20-18(22)19(3,4)11-25-16/h5-10,21H,11H2,1-4H3,(H,20,22).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 374.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 40958696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).