3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide

C17H15N3O5S — CID 146154438

IUPAC3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCc1cccc(-n2c(=O)[nH]c3cc(C(=O)NS(C)(=O)=O)ccc3c2=O)c1
InChIInChI=1S/C17H15N3O5S/c1-10-4-3-5-12(8-10)20-16(22)13-7-6-11(9-14(13)18-17(20)23)15(21)19-26(2,24)25/h3-9H,1-2H3,(H,18,23)(H,19,21)
InChIKeyBMJKWSXRADLCAQ-UHFFFAOYSA-N
MW373.39 g/mol
LogP0.68
Rot. Bonds3

About 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide

3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 146154438) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID146154438
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCc1cccc(-n2c(=O)[nH]c3cc(C(=O)NS(C)(=O)=O)ccc3c2=O)c1
InChIInChI=1S/C17H15N3O5S/c1-10-4-3-5-12(8-10)20-16(22)13-7-6-11(9-14(13)18-17(20)23)15(21)19-26(2,24)25/h3-9H,1-2H3,(H,18,23)(H,19,21)
InChIKeyBMJKWSXRADLCAQ-UHFFFAOYSA-N
XLogP0.68
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 146154438) is 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide is Cc1cccc(-n2c(=O)[nH]c3cc(C(=O)NS(C)(=O)=O)ccc3c2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is BMJKWSXRADLCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-10-4-3-5-12(8-10)20-16(22)13-7-6-11(9-14(13)18-17(20)23)15(21)19-26(2,24)25/h3-9H,1-2H3,(H,18,23)(H,19,21).
What are the key properties of 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-methylsulfonyl-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 146154438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).