9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

C24H23ClN2O4S — CID 50812289

IUPAC9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1cc(C)c(N(C)S(=O)(=O)c2cc3c(cc2Cl)Oc2ccc(C)cc2NC3=O)c(C)c1
InChIInChI=1S/C24H23ClN2O4S/c1-13-6-7-20-19(10-13)26-24(28)17-11-22(18(25)12-21(17)31-20)32(29,30)27(5)23-15(3)8-14(2)9-16(23)4/h6-12H,1-5H3,(H,26,28)
InChIKeyILEXDKYJLZHSPF-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.76
Rot. Bonds3

About 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide

9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 50812289) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound Name9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID50812289
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1cc(C)c(N(C)S(=O)(=O)c2cc3c(cc2Cl)Oc2ccc(C)cc2NC3=O)c(C)c1
InChIInChI=1S/C24H23ClN2O4S/c1-13-6-7-20-19(10-13)26-24(28)17-11-22(18(25)12-21(17)31-20)32(29,30)27(5)23-15(3)8-14(2)9-16(23)4/h6-12H,1-5H3,(H,26,28)
InChIKeyILEXDKYJLZHSPF-UHFFFAOYSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 50812289) is 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1cc(C)c(N(C)S(=O)(=O)c2cc3c(cc2Cl)Oc2ccc(C)cc2NC3=O)c(C)c1.
What is the InChIKey of 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is ILEXDKYJLZHSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-13-6-7-20-19(10-13)26-24(28)17-11-22(18(25)12-21(17)31-20)32(29,30)27(5)23-15(3)8-14(2)9-16(23)4/h6-12H,1-5H3,(H,26,28).
What are the key properties of 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 470.98 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N,3-dimethyl-6-oxo-N-(2,4,6-trimethylphenyl)-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 50812289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).