2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide

C11H15N3O5S2 — CID 68859715

IUPAC2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide
SMILESCS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCC2C(N)=O
InChIInChI=1S/C11H15N3O5S2/c1-20(16,17)10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)21(2,18)19/h6H,3-5H2,1-2H3,(H2,12,15)
InChIKeyRNXJXRAIVGBBNP-UHFFFAOYSA-N
MW333.39 g/mol
LogP-0.81
Rot. Bonds3

About 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide

2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide (PubChem CID 68859715) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide
PubChem CID68859715
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Name2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide
SMILESCS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCC2C(N)=O
InChIInChI=1S/C11H15N3O5S2/c1-20(16,17)10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)21(2,18)19/h6H,3-5H2,1-2H3,(H2,12,15)
InChIKeyRNXJXRAIVGBBNP-UHFFFAOYSA-N
XLogP-0.81
TPSA137.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide?
The IUPAC name of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide (CID 68859715) is 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide?
The canonical SMILES for 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide is CS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCC2C(N)=O.
What is the InChIKey of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide?
The InChIKey is RNXJXRAIVGBBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c1-20(16,17)10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)21(2,18)19/h6H,3-5H2,1-2H3,(H2,12,15).
What are the key properties of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide?
2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide has a molecular weight of 333.39 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide is sourced from PubChem (CID 68859715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).