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4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride

C15H20ClF2N5O2S — CID 157467824

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.Cl
InChIInChI=1S/C15H19F2N5O2S.ClH/c1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-3-4-22(25(18,23)24)8-15(16,17)7-21;/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24);1H
InChIKeyCKNFKCIWJOCPIU-UHFFFAOYSA-N
MW407.87 g/mol
LogP1.63
Rot. Bonds2

About 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride

4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride (PubChem CID 157467824) has the molecular formula C15H20ClF2N5O2S and a molecular weight of 407.87 g/mol. Its IUPAC name is 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
PubChem CID157467824
Molecular FormulaC15H20ClF2N5O2S
Molecular Weight407.87 g/mol
Exact Mass407.10
IUPAC Name4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.Cl
InChIInChI=1S/C15H19F2N5O2S.ClH/c1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-3-4-22(25(18,23)24)8-15(16,17)7-21;/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24);1H
InChIKeyCKNFKCIWJOCPIU-UHFFFAOYSA-N
XLogP1.63
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride?
The IUPAC name of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride (CID 157467824) is 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride?
The canonical SMILES for 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride is Cc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.Cl.
What is the InChIKey of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride?
The InChIKey is CKNFKCIWJOCPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2S.ClH/c1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-3-4-22(25(18,23)24)8-15(16,17)7-21;/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24);1H.
What are the key properties of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride?
4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride has a molecular weight of 407.87 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 157467824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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