N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide

C18H26N4O2S — CID 158201878

IUPACN-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide
SMILESCc1cc2ncnc(N3CCCC(CNS(C)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C18H26N4O2S/c1-13-9-16-17(10-14(13)2)19-12-20-18(16)22-7-4-5-15(6-8-22)11-21-25(3,23)24/h9-10,12,15,21H,4-8,11H2,1-3H3
InChIKeyHUFWSNYRPICMMS-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.40
Rot. Bonds4

About N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide

N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide (PubChem CID 158201878) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide
PubChem CID158201878
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide
SMILESCc1cc2ncnc(N3CCCC(CNS(C)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C18H26N4O2S/c1-13-9-16-17(10-14(13)2)19-12-20-18(16)22-7-4-5-15(6-8-22)11-21-25(3,23)24/h9-10,12,15,21H,4-8,11H2,1-3H3
InChIKeyHUFWSNYRPICMMS-UHFFFAOYSA-N
XLogP2.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide (CID 158201878) is N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide is Cc1cc2ncnc(N3CCCC(CNS(C)(=O)=O)CC3)c2cc1C.
What is the InChIKey of N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide?
The InChIKey is HUFWSNYRPICMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-13-9-16-17(10-14(13)2)19-12-20-18(16)22-7-4-5-15(6-8-22)11-21-25(3,23)24/h9-10,12,15,21H,4-8,11H2,1-3H3.
What are the key properties of N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide?
N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide has a molecular weight of 362.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6,7-dimethylquinazolin-4-yl)azepan-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 158201878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).