1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide

C16H22N4O2S — CID 158399575

IUPAC1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide
SMILESCc1cc2ncnc(N3CCCC(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C16H22N4O2S/c1-11-8-14-15(9-12(11)2)18-10-19-16(14)20-6-3-4-13(5-7-20)23(17,21)22/h8-10,13H,3-7H2,1-2H3,(H2,17,21,22)
InChIKeyHXNAPBYLXAVERO-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.89
Rot. Bonds2

About 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide

1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide (PubChem CID 158399575) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide.

Molecular Properties

Compound Name1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide
PubChem CID158399575
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide
SMILESCc1cc2ncnc(N3CCCC(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C16H22N4O2S/c1-11-8-14-15(9-12(11)2)18-10-19-16(14)20-6-3-4-13(5-7-20)23(17,21)22/h8-10,13H,3-7H2,1-2H3,(H2,17,21,22)
InChIKeyHXNAPBYLXAVERO-UHFFFAOYSA-N
XLogP1.89
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide?
The IUPAC name of 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide (CID 158399575) is 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide.
What is the SMILES notation for 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide?
The canonical SMILES for 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide is Cc1cc2ncnc(N3CCCC(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide?
The InChIKey is HXNAPBYLXAVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-8-14-15(9-12(11)2)18-10-19-16(14)20-6-3-4-13(5-7-20)23(17,21)22/h8-10,13H,3-7H2,1-2H3,(H2,17,21,22).
What are the key properties of 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide?
1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide has a molecular weight of 334.45 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethylquinazolin-4-yl)azepane-4-sulfonamide is sourced from PubChem (CID 158399575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).