N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide

C21H16F2N2O4S — CID 40889359

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc(F)ccc3F)ccc1O2
InChIInChI=1S/C21H16F2N2O4S/c1-12-3-7-19-17(9-12)25(2)21(26)15-11-14(5-8-18(15)29-19)24-30(27,28)20-10-13(22)4-6-16(20)23/h3-11,24H,1-2H3
InChIKeyZRCQOULHEIPXFK-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.46
Rot. Bonds3

About N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide (PubChem CID 40889359) has the molecular formula C21H16F2N2O4S and a molecular weight of 430.43 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide
PubChem CID40889359
Molecular FormulaC21H16F2N2O4S
Molecular Weight430.43 g/mol
Exact Mass430.08
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc(F)ccc3F)ccc1O2
InChIInChI=1S/C21H16F2N2O4S/c1-12-3-7-19-17(9-12)25(2)21(26)15-11-14(5-8-18(15)29-19)24-30(27,28)20-10-13(22)4-6-16(20)23/h3-11,24H,1-2H3
InChIKeyZRCQOULHEIPXFK-UHFFFAOYSA-N
XLogP4.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide (CID 40889359) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide is Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)c3cc(F)ccc3F)ccc1O2.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide?
The InChIKey is ZRCQOULHEIPXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4S/c1-12-3-7-19-17(9-12)25(2)21(26)15-11-14(5-8-18(15)29-19)24-30(27,28)20-10-13(22)4-6-16(20)23/h3-11,24H,1-2H3.
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide has a molecular weight of 430.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 40889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).