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

C20H20N4O4S2 — CID 135924501

IUPAC2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)NCc1cccs1
InChIInChI=1S/C20H20N4O4S2/c1-12-5-6-14(10-16(12)30(27,28)21-11-15-4-3-9-29-15)19-13(2)23-24-18(26)8-7-17(25)22-20(19)24/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyFRXHVUAVAYYJBL-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.08
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-(thiophen-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-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 135924501) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 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-(thiophen-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-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID135924501
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)NCc1cccs1
InChIInChI=1S/C20H20N4O4S2/c1-12-5-6-14(10-16(12)30(27,28)21-11-15-4-3-9-29-15)19-13(2)23-24-18(26)8-7-17(25)22-20(19)24/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,25)
InChIKeyFRXHVUAVAYYJBL-UHFFFAOYSA-N
XLogP3.08
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-(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
N-(2-Fluorophenyl)-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 135924470
N-(3-Fluorophenyl)-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 135924471
N-(4-Fluorophenyl)-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 135924472
N-(3-Fluoro-4-methylphenyl)-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 135924502

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-(thiophen-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-(thiophen-2-ylmethyl)benzenesulfonamide (CID 135924501) is 2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)-N-(thiophen-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-(thiophen-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-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)NCc1cccs1.
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-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is FRXHVUAVAYYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-12-5-6-14(10-16(12)30(27,28)21-11-15-4-3-9-29-15)19-13(2)23-24-18(26)8-7-17(25)22-20(19)24/h3-6,9-10,21H,7-8,11H2,1-2H3,(H,22,25).
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-(thiophen-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-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 444.54 g/mol, XLogP of 3.08, 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-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 135924501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).