4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one

C16H14N2O5S — CID 1473016

IUPAC4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one
SMILESCOc1ccc(S(=O)(=O)N2N=C(C)Oc3ccccc3C2=O)cc1
InChIInChI=1S/C16H14N2O5S/c1-11-17-18(16(19)14-5-3-4-6-15(14)23-11)24(20,21)13-9-7-12(22-2)8-10-13/h3-10H,1-2H3
InChIKeyQZJBVOPONUIEGI-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.25
Rot. Bonds3

About 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one

4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one (PubChem CID 1473016) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one
PubChem CID1473016
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one
SMILESCOc1ccc(S(=O)(=O)N2N=C(C)Oc3ccccc3C2=O)cc1
InChIInChI=1S/C16H14N2O5S/c1-11-17-18(16(19)14-5-3-4-6-15(14)23-11)24(20,21)13-9-7-12(22-2)8-10-13/h3-10H,1-2H3
InChIKeyQZJBVOPONUIEGI-UHFFFAOYSA-N
XLogP2.25
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one (CID 1473016) is 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one is COc1ccc(S(=O)(=O)N2N=C(C)Oc3ccccc3C2=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one?
The InChIKey is QZJBVOPONUIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-11-17-18(16(19)14-5-3-4-6-15(14)23-11)24(20,21)13-9-7-12(22-2)8-10-13/h3-10H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one?
4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one has a molecular weight of 346.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-2-methyl-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 1473016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).