N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C23H22N2O4S — CID 50812529

IUPACN-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)Oc1ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc1C(=O)N2
InChIInChI=1S/C23H22N2O4S/c1-14-5-7-16(3)20(11-14)25(4)30(27,28)17-8-10-21-18(13-17)23(26)24-19-9-6-15(2)12-22(19)29-21/h5-13H,1-4H3,(H,24,26)
InChIKeyJIDPIYATANNDOH-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.79
Rot. Bonds3

About N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812529) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812529
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)Oc1ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc1C(=O)N2
InChIInChI=1S/C23H22N2O4S/c1-14-5-7-16(3)20(11-14)25(4)30(27,28)17-8-10-21-18(13-17)23(26)24-19-9-6-15(2)12-22(19)29-21/h5-13H,1-4H3,(H,24,26)
InChIKeyJIDPIYATANNDOH-UHFFFAOYSA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812529) is N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc2c(c1)Oc1ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc1C(=O)N2.
What is the InChIKey of N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is JIDPIYATANNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-14-5-7-16(3)20(11-14)25(4)30(27,28)17-8-10-21-18(13-17)23(26)24-19-9-6-15(2)12-22(19)29-21/h5-13H,1-4H3,(H,24,26).
What are the key properties of N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 422.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).