N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide

C23H30N2O5S — CID 40958372

IUPACN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)ccc3OCC)cc21
InChIInChI=1S/C23H30N2O5S/c1-6-12-25-18-14-17(9-11-19(18)30-15-23(4,5)22(25)26)24-31(27,28)21-13-16(3)8-10-20(21)29-7-2/h8-11,13-14,24H,6-7,12,15H2,1-5H3
InChIKeyBIOHPWQTFHDYJM-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.36
Rot. Bonds7

About N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide

N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide (PubChem CID 40958372) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
PubChem CID40958372
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide
SMILESCCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)ccc3OCC)cc21
InChIInChI=1S/C23H30N2O5S/c1-6-12-25-18-14-17(9-11-19(18)30-15-23(4,5)22(25)26)24-31(27,28)21-13-16(3)8-10-20(21)29-7-2/h8-11,13-14,24H,6-7,12,15H2,1-5H3
InChIKeyBIOHPWQTFHDYJM-UHFFFAOYSA-N
XLogP4.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide (CID 40958372) is N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide is CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(C)ccc3OCC)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide?
The InChIKey is BIOHPWQTFHDYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-6-12-25-18-14-17(9-11-19(18)30-15-23(4,5)22(25)26)24-31(27,28)21-13-16(3)8-10-20(21)29-7-2/h8-11,13-14,24H,6-7,12,15H2,1-5H3.
What are the key properties of N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide?
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-2-ethoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 40958372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).