4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide

C17H20N4O5S2 — CID 139007939

IUPAC4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide
SMILESCN1Cc2cc(NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2NC1=O
InChIInChI=1S/C17H20N4O5S2/c1-20(2)28(25,26)15-7-5-14(6-8-15)27(23,24)19-13-4-9-16-12(10-13)11-21(3)17(22)18-16/h4-10,19H,11H2,1-3H3,(H,18,22)
InChIKeyLJETYUMHZSQDGN-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.72
Rot. Bonds5

About 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide

4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide (PubChem CID 139007939) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide
PubChem CID139007939
Molecular FormulaC17H20N4O5S2
Molecular Weight424.50 g/mol
Exact Mass424.09
IUPAC Name4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide
SMILESCN1Cc2cc(NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2NC1=O
InChIInChI=1S/C17H20N4O5S2/c1-20(2)28(25,26)15-7-5-14(6-8-15)27(23,24)19-13-4-9-16-12(10-13)11-21(3)17(22)18-16/h4-10,19H,11H2,1-3H3,(H,18,22)
InChIKeyLJETYUMHZSQDGN-UHFFFAOYSA-N
XLogP1.72
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide (CID 139007939) is 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide is CN1Cc2cc(NS(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)ccc2NC1=O.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide?
The InChIKey is LJETYUMHZSQDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c1-20(2)28(25,26)15-7-5-14(6-8-15)27(23,24)19-13-4-9-16-12(10-13)11-21(3)17(22)18-16/h4-10,19H,11H2,1-3H3,(H,18,22).
What are the key properties of 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide?
4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide has a molecular weight of 424.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 139007939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).