9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C24H24N2O5S — CID 53097191

IUPAC9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N(C)C)c(Oc3ccc(C)c(C)c3)cc1O2
InChIInChI=1S/C24H24N2O5S/c1-14-6-9-20-19(10-14)25-24(27)18-12-23(32(28,29)26(4)5)22(13-21(18)31-20)30-17-8-7-15(2)16(3)11-17/h6-13H,1-5H3,(H,25,27)
InChIKeyDJWCEGYRIAWELW-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.01
Rot. Bonds4

About 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53097191) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53097191
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N(C)C)c(Oc3ccc(C)c(C)c3)cc1O2
InChIInChI=1S/C24H24N2O5S/c1-14-6-9-20-19(10-14)25-24(27)18-12-23(32(28,29)26(4)5)22(13-21(18)31-20)30-17-8-7-15(2)16(3)11-17/h6-13H,1-5H3,(H,25,27)
InChIKeyDJWCEGYRIAWELW-UHFFFAOYSA-N
XLogP5.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 53097191) is 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N(C)C)c(Oc3ccc(C)c(C)c3)cc1O2.
What is the InChIKey of 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is DJWCEGYRIAWELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-14-6-9-20-19(10-14)25-24(27)18-12-23(32(28,29)26(4)5)22(13-21(18)31-20)30-17-8-7-15(2)16(3)11-17/h6-13H,1-5H3,(H,25,27).
What are the key properties of 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 452.53 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenoxy)-N,N,3-trimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53097191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).