7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

C16H15ClN4O5S — CID 154272559

IUPAC7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILESCc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)c([N+](=O)[O-])c2NC1C
InChIInChI=1S/C16H15ClN4O5S/c1-8-5-3-4-6-11(8)20-9(2)19-14-10(16(20)22)7-12(27(18,25)26)13(17)15(14)21(23)24/h3-7,9,19H,1-2H3,(H2,18,25,26)
InChIKeyVUPUYLMYWVOVKP-UHFFFAOYSA-N
MW410.84 g/mol
LogP2.62
Rot. Bonds3

About 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide

7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide (PubChem CID 154272559) has the molecular formula C16H15ClN4O5S and a molecular weight of 410.84 g/mol. Its IUPAC name is 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide.

Molecular Properties

Compound Name7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
PubChem CID154272559
Molecular FormulaC16H15ClN4O5S
Molecular Weight410.84 g/mol
Exact Mass410.05
IUPAC Name7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
SMILESCc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)c([N+](=O)[O-])c2NC1C
InChIInChI=1S/C16H15ClN4O5S/c1-8-5-3-4-6-11(8)20-9(2)19-14-10(16(20)22)7-12(27(18,25)26)13(17)15(14)21(23)24/h3-7,9,19H,1-2H3,(H2,18,25,26)
InChIKeyVUPUYLMYWVOVKP-UHFFFAOYSA-N
XLogP2.62
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The IUPAC name of 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide (CID 154272559) is 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide.
What is the SMILES notation for 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The canonical SMILES for 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide is Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)c([N+](=O)[O-])c2NC1C.
What is the InChIKey of 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
The InChIKey is VUPUYLMYWVOVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5S/c1-8-5-3-4-6-11(8)20-9(2)19-14-10(16(20)22)7-12(27(18,25)26)13(17)15(14)21(23)24/h3-7,9,19H,1-2H3,(H2,18,25,26).
What are the key properties of 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide?
7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide has a molecular weight of 410.84 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-3-(2-methylphenyl)-8-nitro-4-oxo-1,2-dihydroquinazoline-6-sulfonamide is sourced from PubChem (CID 154272559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).