N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide

C21H19FN4O4S — CID 135924471

IUPACN-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
SMILESCc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H19FN4O4S/c1-12-6-7-14(10-17(12)31(29,30)25-16-5-3-4-15(22)11-16)20-13(2)24-26-19(28)9-8-18(27)23-21(20)26/h3-7,10-11,25H,8-9H2,1-2H3,(H,23,27)
InChIKeyWMTIANQTQMHFDF-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.48
Rot. Bonds4

About N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide

N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (PubChem CID 135924471) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
PubChem CID135924471
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC NameN-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
SMILESCc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H19FN4O4S/c1-12-6-7-14(10-17(12)31(29,30)25-16-5-3-4-15(22)11-16)20-13(2)24-26-19(28)9-8-18(27)23-21(20)26/h3-7,10-11,25H,8-9H2,1-2H3,(H,23,27)
InChIKeyWMTIANQTQMHFDF-UHFFFAOYSA-N
XLogP3.48
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
The IUPAC name of N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (CID 135924471) is N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide is Cc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
The InChIKey is WMTIANQTQMHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-12-6-7-14(10-17(12)31(29,30)25-16-5-3-4-15(22)11-16)20-13(2)24-26-19(28)9-8-18(27)23-21(20)26/h3-7,10-11,25H,8-9H2,1-2H3,(H,23,27).
What are the key properties of N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide has a molecular weight of 442.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide is sourced from PubChem (CID 135924471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).