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

C15H19F2N5O2S — CID 157186771

IUPAC4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide
SMILESCc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C
InChIInChI=1S/C15H19F2N5O2S/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)
InChIKeyBURMIENEADHGIU-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.21
Rot. Bonds2

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

4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide (PubChem CID 157186771) has the molecular formula C15H19F2N5O2S and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide
PubChem CID157186771
Molecular FormulaC15H19F2N5O2S
Molecular Weight371.41 g/mol
Exact Mass371.12
IUPAC Name4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide
SMILESCc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C
InChIInChI=1S/C15H19F2N5O2S/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)
InChIKeyBURMIENEADHGIU-UHFFFAOYSA-N
XLogP1.21
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.21
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?
The IUPAC name of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide (CID 157186771) is 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide is Cc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.
What is the InChIKey of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide?
The InChIKey is BURMIENEADHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2S/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).
What are the key properties of 4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide?
4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide has a molecular weight of 371.41 g/mol, XLogP of 1.21, 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 is sourced from PubChem (CID 157186771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).