cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone

C20H21FN2O3S — CID 91911973

IUPACcyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)c3ccccc32)cc1F
InChIInChI=1S/C20H21FN2O3S/c1-14-7-10-16(13-17(14)21)27(25,26)23-12-4-11-22(20(24)15-8-9-15)18-5-2-3-6-19(18)23/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3
InChIKeyDWBHJYONQUMMTD-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.48
Rot. Bonds3

About cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone

cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone (PubChem CID 91911973) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
PubChem CID91911973
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Namecyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)c3ccccc32)cc1F
InChIInChI=1S/C20H21FN2O3S/c1-14-7-10-16(13-17(14)21)27(25,26)23-12-4-11-22(20(24)15-8-9-15)18-5-2-3-6-19(18)23/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3
InChIKeyDWBHJYONQUMMTD-UHFFFAOYSA-N
XLogP3.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
CID 110876567
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39633947
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
cyclopropyl-[5-(5-methyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
CID 91924237
1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
N'-(3-fluoro-4-methylphenyl)-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]oxamide
CID 18578114
8-(3-fluoro-4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61236109
4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 131650910
(2S,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 98817856

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
The IUPAC name of cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone (CID 91911973) is cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3CC3)c3ccccc32)cc1F.
What is the InChIKey of cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
The InChIKey is DWBHJYONQUMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-14-7-10-16(13-17(14)21)27(25,26)23-12-4-11-22(20(24)15-8-9-15)18-5-2-3-6-19(18)23/h2-3,5-7,10,13,15H,4,8-9,11-12H2,1H3.
What are the key properties of cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone?
cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone has a molecular weight of 388.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 91911973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).