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

C32H47N9O4S2 — CID 159039504

IUPAC4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane
SMILESC.Cc1cc2ncnc(C3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C16H22N4O2S.C15H21N5O2S.CH4/c1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-20(7-5-13)23(17,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-4-3-5-20(7-6-19)23(16,21)22;/h8-10,13H,3-7H2,1-2H3,(H2,17,21,22);8-10H,3-7H2,1-2H3,(H2,16,21,22);1H4
InChIKeyJVWJYJMQVFIAGK-UHFFFAOYSA-N
MW685.92 g/mol
LogP3.62
Rot. Bonds4

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

4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane (PubChem CID 159039504) has the molecular formula C32H47N9O4S2 and a molecular weight of 685.92 g/mol. Its IUPAC name is 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane.

Molecular Properties

Compound Name4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane
PubChem CID159039504
Molecular FormulaC32H47N9O4S2
Molecular Weight685.92 g/mol
Exact Mass685.32
IUPAC Name4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane
SMILESC.Cc1cc2ncnc(C3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C16H22N4O2S.C15H21N5O2S.CH4/c1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-20(7-5-13)23(17,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-4-3-5-20(7-6-19)23(16,21)22;/h8-10,13H,3-7H2,1-2H3,(H2,17,21,22);8-10H,3-7H2,1-2H3,(H2,16,21,22);1H4
InChIKeyJVWJYJMQVFIAGK-UHFFFAOYSA-N
XLogP3.62
TPSA181.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3234746
N-[3-(4-piperazin-1-ylquinazolin-6-yl)phenyl]methanesulfonamide
CID 3234955
6-(2-Methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline
CID 3235439
7-[2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine
CID 155510916
6-methyl-7-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155531572
6-methyl-7-[2-(4-propyl-1,4-diazepan-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155565157
7-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-6-methyl-N-pyrazin-2-ylquinolin-4-amine
CID 155548130
4,6,7-Trimethyl-2-{4-[1-(2-phenylethyl)-4-piperidinyl]-1,4-diazepan-1-yl}quinazoline
CID 26326809
6-[(1-but-1-en-2-ylpiperidin-4-yl)methyl]-7-ethyl-N-(2-fluoro-3,4-dimethylphenyl)quinazolin-4-amine
CID 126695146
4-(6,7-Dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide
CID 157186771
4-(6,7-Dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 157467824
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;hydrochloride
CID 157855846

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane?
The IUPAC name of 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane (CID 159039504) is 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane.
What is the SMILES notation for 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane?
The canonical SMILES for 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane is C.Cc1cc2ncnc(C3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane?
The InChIKey is JVWJYJMQVFIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.C15H21N5O2S.CH4/c1-11-8-14-15(9-12(11)2)18-10-19-16(14)13-4-3-6-20(7-5-13)23(17,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)19-4-3-5-20(7-6-19)23(16,21)22;/h8-10,13H,3-7H2,1-2H3,(H2,17,21,22);8-10H,3-7H2,1-2H3,(H2,16,21,22);1H4.
What are the key properties of 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane?
4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane has a molecular weight of 685.92 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethylquinazolin-4-yl)azepane-1-sulfonamide;4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide;methane is sourced from PubChem (CID 159039504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).