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

C23H22N2O5S — CID 53097394

IUPACN,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C23H22N2O5S/c1-14-5-8-16(9-6-14)29-21-13-20-17(12-22(21)31(27,28)25(3)4)23(26)24-18-11-15(2)7-10-19(18)30-20/h5-13H,1-4H3,(H,24,26)
InChIKeyHOWSOQHLNZETCD-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.70
Rot. Bonds4

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

N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (PubChem CID 53097394) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.

Molecular Properties

Compound NameN,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
PubChem CID53097394
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
SMILESCc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)Nc2cc(C)ccc2O3)cc1
InChIInChI=1S/C23H22N2O5S/c1-14-5-8-16(9-6-14)29-21-13-20-17(12-22(21)31(27,28)25(3)4)23(26)24-18-11-15(2)7-10-19(18)30-20/h5-13H,1-4H3,(H,24,26)
InChIKeyHOWSOQHLNZETCD-UHFFFAOYSA-N
XLogP4.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The IUPAC name of N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide (CID 53097394) is N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide.
What is the SMILES notation for N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The canonical SMILES for N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is Cc1ccc(Oc2cc3c(cc2S(=O)(=O)N(C)C)C(=O)Nc2cc(C)ccc2O3)cc1.
What is the InChIKey of N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
The InChIKey is HOWSOQHLNZETCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-14-5-8-16(9-6-14)29-21-13-20-17(12-22(21)31(27,28)25(3)4)23(26)24-18-11-15(2)7-10-19(18)30-20/h5-13H,1-4H3,(H,24,26).
What are the key properties of N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide?
N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide has a molecular weight of 438.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-9-(4-methylphenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide is sourced from PubChem (CID 53097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).