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

C22H21FN4O4S — CID 135924498

IUPACN-[(4-fluorophenyl)methyl]-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)NCc1ccc(F)cc1
InChIInChI=1S/C22H21FN4O4S/c1-13-3-6-16(21-14(2)26-27-20(29)10-9-19(28)25-22(21)27)11-18(13)32(30,31)24-12-15-4-7-17(23)8-5-15/h3-8,11,24H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyWEDZYCNFFIACNZ-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.16
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (PubChem CID 135924498) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
PubChem CID135924498
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC NameN-[(4-fluorophenyl)methyl]-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)NCc1ccc(F)cc1
InChIInChI=1S/C22H21FN4O4S/c1-13-3-6-16(21-14(2)26-27-20(29)10-9-19(28)25-22(21)27)11-18(13)32(30,31)24-12-15-4-7-17(23)8-5-15/h3-8,11,24H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyWEDZYCNFFIACNZ-UHFFFAOYSA-N
XLogP3.16
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (CID 135924498) is N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-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 WEDZYCNFFIACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-13-3-6-16(21-14(2)26-27-20(29)10-9-19(28)25-22(21)27)11-18(13)32(30,31)24-12-15-4-7-17(23)8-5-15/h3-8,11,24H,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
N-[(4-fluorophenyl)methyl]-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 456.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-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 135924498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).