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

C21H21N5O4S — CID 135924446

IUPAC2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C21H21N5O4S/c1-13-6-7-15(11-17(13)31(29,30)23-12-16-5-3-4-10-22-16)20-14(2)25-26-19(28)9-8-18(27)24-21(20)26/h3-7,10-11,23H,8-9,12H2,1-2H3,(H,24,27)
InChIKeyYEPWJLSWDQQVMV-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.41
Rot. Bonds5

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

2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 135924446) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID135924446
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C21H21N5O4S/c1-13-6-7-15(11-17(13)31(29,30)23-12-16-5-3-4-10-22-16)20-14(2)25-26-19(28)9-8-18(27)24-21(20)26/h3-7,10-11,23H,8-9,12H2,1-2H3,(H,24,27)
InChIKeyYEPWJLSWDQQVMV-UHFFFAOYSA-N
XLogP2.41
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(dimethylsulfamoyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide
CID 3906586
3-(azepan-1-ylsulfonyl)-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)benzamide
CID 2999383
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
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
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 56265950
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548574
2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 60508959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 135924446) is 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is Cc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is YEPWJLSWDQQVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13-6-7-15(11-17(13)31(29,30)23-12-16-5-3-4-10-22-16)20-14(2)25-26-19(28)9-8-18(27)24-21(20)26/h3-7,10-11,23H,8-9,12H2,1-2H3,(H,24,27).
What are the key properties of 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 135924446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).