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

C22H21FN4O4S — CID 135924502

IUPACN-(3-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2C)cc1F
InChIInChI=1S/C22H21FN4O4S/c1-12-5-7-16(11-17(12)23)26-32(30,31)18-10-15(6-4-13(18)2)21-14(3)25-27-20(29)9-8-19(28)24-22(21)27/h4-7,10-11,26H,8-9H2,1-3H3,(H,24,28)
InChIKeyLKKCIRPOJHMHQE-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.79
Rot. Bonds4

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

N-(3-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (PubChem CID 135924502) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
PubChem CID135924502
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2C)cc1F
InChIInChI=1S/C22H21FN4O4S/c1-12-5-7-16(11-17(12)23)26-32(30,31)18-10-15(6-4-13(18)2)21-14(3)25-27-20(29)9-8-19(28)24-22(21)27/h4-7,10-11,26H,8-9H2,1-3H3,(H,24,28)
InChIKeyLKKCIRPOJHMHQE-UHFFFAOYSA-N
XLogP3.79
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-Difluorophenyl)-2-methyl-5-{2-methyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}benzene-1-sulfonamide
CID 135924440
2-Methyl-5-{2-methyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}-N-[(pyridin-2-YL)methyl]benzene-1-sulfonamide
CID 135924446
N-Cyclopentyl-2-methyl-5-{2-methyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}benzene-1-sulfonamide
CID 135924461
N-(4-fluorobenzyl)-2-methyl-5-(2-methyl-5,8-dioxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-1-benzenesulfonamide
CID 135924498
2-Ethyl-3-[4-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepine-5,8-dione
CID 136046559
N-(2,3-Dimethylphenyl)-5-{2-ethyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}-2-methylbenzene-1-sulfonamide
CID 136098800
2-Methyl-5-{2-methyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}-N-(3-phenylpropyl)benzene-1-sulfonamide
CID 136159255
5-{5,8-Dioxo-2-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}-N-(2-methoxyethyl)-2-methylbenzene-1-sulfonamide
CID 136159297
2-Methyl-5-{2-methyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}-N-[(thiophen-2-YL)methyl]benzene-1-sulfonamide
CID 135924501
N-(1,3-ditert-butylpyrazol-5-yl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 56435408
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3,4-dimethyl-5-sulfamoylbenzamide
CID 112810175
N-(2,4-Difluorophenyl)-2-methyl-5-{2-methyl-5,8-dioxo-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,3]diazepin-3-YL}benzene-1-sulfonamide
CID 135924462

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (CID 135924502) is N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(-c3c(C)nn4c3NC(=O)CCC4=O)ccc2C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-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 LKKCIRPOJHMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-12-5-7-16(11-17(12)23)26-32(30,31)18-10-15(6-4-13(18)2)21-14(3)25-27-20(29)9-8-19(28)24-22(21)27/h4-7,10-11,26H,8-9H2,1-3H3,(H,24,28).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
N-(3-fluoro-4-methylphenyl)-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 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-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 135924502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).