1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine

C17H19FN2O2S — CID 75369525

IUPAC1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(C)Cc2ccccc21
InChIInChI=1S/C17H19FN2O2S/c1-13-11-15(18)7-8-17(13)23(21,22)20-10-9-19(2)12-14-5-3-4-6-16(14)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyVLMMVAMDPYUEMO-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.77
Rot. Bonds2

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

1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 75369525) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID75369525
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(C)Cc2ccccc21
InChIInChI=1S/C17H19FN2O2S/c1-13-11-15(18)7-8-17(13)23(21,22)20-10-9-19(2)12-14-5-3-4-6-16(14)20/h3-8,11H,9-10,12H2,1-2H3
InChIKeyVLMMVAMDPYUEMO-UHFFFAOYSA-N
XLogP2.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-(4-fluoro-2-methylphenyl)sulfonyl-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 110670791
1-(2-ethylphenyl)-4-(4-fluoro-2-methylphenyl)sulfonylpiperazine
CID 113075851
1-(1-tert-butylpyrazol-4-yl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 136574529
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294139
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
2-(4-fluoro-2-methylphenyl)sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644342
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
methyl 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetate
CID 110672702
methyl 2-(4-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42942224
1-(2,4-dimethylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 110604092

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 75369525) is 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine is Cc1cc(F)ccc1S(=O)(=O)N1CCN(C)Cc2ccccc21.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VLMMVAMDPYUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-13-11-15(18)7-8-17(13)23(21,22)20-10-9-19(2)12-14-5-3-4-6-16(14)20/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine?
1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 334.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-methyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 75369525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).