N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide

C14H16N6O5S — CID 163833671

IUPACN-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide
SMILESCn1c(=O)c2c(ncn2C[NH+]([O-])c2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C14H16N6O5S/c1-17-12-11(13(21)18(2)14(17)22)19(7-16-12)8-20(23)9-3-5-10(6-4-9)26(15,24)25/h3-7,20H,8H2,1-2H3,(H2,15,24,25)
InChIKeyOFVJBZKXMNXGKC-UHFFFAOYSA-N
MW380.39 g/mol
LogP-2.25
Rot. Bonds4

About N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide

N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide (PubChem CID 163833671) has the molecular formula C14H16N6O5S and a molecular weight of 380.39 g/mol. Its IUPAC name is N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide
PubChem CID163833671
Molecular FormulaC14H16N6O5S
Molecular Weight380.39 g/mol
Exact Mass380.09
IUPAC NameN-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide
SMILESCn1c(=O)c2c(ncn2C[NH+]([O-])c2ccc(S(N)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C14H16N6O5S/c1-17-12-11(13(21)18(2)14(17)22)19(7-16-12)8-20(23)9-3-5-10(6-4-9)26(15,24)25/h3-7,20H,8H2,1-2H3,(H2,15,24,25)
InChIKeyOFVJBZKXMNXGKC-UHFFFAOYSA-N
XLogP-2.25
TPSA149.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide?
The IUPAC name of N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide (CID 163833671) is N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide.
What is the SMILES notation for N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide?
The canonical SMILES for N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide is Cn1c(=O)c2c(ncn2C[NH+]([O-])c2ccc(S(N)(=O)=O)cc2)n(C)c1=O.
What is the InChIKey of N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide?
The InChIKey is OFVJBZKXMNXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5S/c1-17-12-11(13(21)18(2)14(17)22)19(7-16-12)8-20(23)9-3-5-10(6-4-9)26(15,24)25/h3-7,20H,8H2,1-2H3,(H2,15,24,25).
What are the key properties of N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide?
N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide has a molecular weight of 380.39 g/mol, XLogP of -2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-sulfamoylbenzeneamine oxide is sourced from PubChem (CID 163833671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).