5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine

C15H19FN4O2S — CID 71930043

IUPAC5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCc1nc(S(=O)(=O)N2CCCN(C)c3ccc(F)cc32)cn1C
InChIInChI=1S/C15H19FN4O2S/c1-11-17-15(10-19(11)3)23(21,22)20-8-4-7-18(2)13-6-5-12(16)9-14(13)20/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZBRHOGJBORCUJW-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.90
Rot. Bonds2

About 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine

5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine (PubChem CID 71930043) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine.

Molecular Properties

Compound Name5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
PubChem CID71930043
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine
SMILESCc1nc(S(=O)(=O)N2CCCN(C)c3ccc(F)cc32)cn1C
InChIInChI=1S/C15H19FN4O2S/c1-11-17-15(10-19(11)3)23(21,22)20-8-4-7-18(2)13-6-5-12(16)9-14(13)20/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyZBRHOGJBORCUJW-UHFFFAOYSA-N
XLogP1.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-dimethylimidazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-5-amine
CID 62061950
4-(1,2-dimethylimidazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 71971944
(3R,4S)-1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(4-fluorophenyl)pyrrolidin-3-amine
CID 90404562
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 63259384
1-(1,2-dimethylimidazol-4-yl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969883
4-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339904
4-(3-fluorophenyl)sulfonyl-1-methyl-2,3-dihydropyrido[3,4-b]pyrazine
CID 71859094
7-fluoro-1-methyl-3,4-dihydro-2H-quinoline
CID 129259469
4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
CID 80667755
5-(1,2-dimethylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 121170841
ethane;7-fluoro-1-methyl-3,4-dihydro-2H-quinoline
CID 145098323
2-[(2R)-6-(1,2-dimethylimidazol-4-yl)sulfonyl-6-azaspiro[2.5]octan-2-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 95618131

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The IUPAC name of 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine (CID 71930043) is 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine.
What is the SMILES notation for 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The canonical SMILES for 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine is Cc1nc(S(=O)(=O)N2CCCN(C)c3ccc(F)cc32)cn1C.
What is the InChIKey of 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
The InChIKey is ZBRHOGJBORCUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-11-17-15(10-19(11)3)23(21,22)20-8-4-7-18(2)13-6-5-12(16)9-14(13)20/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine?
5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine has a molecular weight of 338.41 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dimethylimidazol-4-yl)sulfonyl-7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepine is sourced from PubChem (CID 71930043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).