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

C14H26N4O5S2 — CID 143790294

IUPAC2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine
SMILESCC.CN.CS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCC2C(N)=O
InChIInChI=1S/C11H15N3O5S2.C2H6.CH5N/c1-20(16,17)10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)21(2,18)19;2*1-2/h6H,3-5H2,1-2H3,(H2,12,15);1-2H3;2H2,1H3
InChIKeyBTIHGZBBVNCVJT-UHFFFAOYSA-N
MW394.52 g/mol
LogP-0.21
Rot. Bonds3

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

2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine (PubChem CID 143790294) has the molecular formula C14H26N4O5S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine.

Molecular Properties

Compound Name2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine
PubChem CID143790294
Molecular FormulaC14H26N4O5S2
Molecular Weight394.52 g/mol
Exact Mass394.13
IUPAC Name2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine
SMILESCC.CN.CS(=O)(=O)c1nc2c(c(S(C)(=O)=O)n1)CCCC2C(N)=O
InChIInChI=1S/C11H15N3O5S2.C2H6.CH5N/c1-20(16,17)10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)21(2,18)19;2*1-2/h6H,3-5H2,1-2H3,(H2,12,15);1-2H3;2H2,1H3
InChIKeyBTIHGZBBVNCVJT-UHFFFAOYSA-N
XLogP-0.21
TPSA163.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine?
The IUPAC name of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine (CID 143790294) is 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine.
What is the SMILES notation for 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine?
The canonical SMILES for 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine is CC.CN.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;ethane;methanamine?
The InChIKey is BTIHGZBBVNCVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2.C2H6.CH5N/c1-20(16,17)10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)21(2,18)19;2*1-2/h6H,3-5H2,1-2H3,(H2,12,15);1-2H3;2H2,1H3.
What are the key properties of 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine?
2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine has a molecular weight of 394.52 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfonyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane;methanamine is sourced from PubChem (CID 143790294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).