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

C21H18F2N4O4S — CID 135924440

IUPACN-(2,5-difluorophenyl)-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)Nc1cc(F)ccc1F
InChIInChI=1S/C21H18F2N4O4S/c1-11-3-4-13(20-12(2)25-27-19(29)8-7-18(28)24-21(20)27)9-17(11)32(30,31)26-16-10-14(22)5-6-15(16)23/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,28)
InChIKeyOLWLSRLABBXJMD-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.62
Rot. Bonds4

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

N-(2,5-difluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (PubChem CID 135924440) has the molecular formula C21H18F2N4O4S and a molecular weight of 460.46 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide
PubChem CID135924440
Molecular FormulaC21H18F2N4O4S
Molecular Weight460.46 g/mol
Exact Mass460.10
IUPAC NameN-(2,5-difluorophenyl)-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)Nc1cc(F)ccc1F
InChIInChI=1S/C21H18F2N4O4S/c1-11-3-4-13(20-12(2)25-27-19(29)8-7-18(28)24-21(20)27)9-17(11)32(30,31)26-16-10-14(22)5-6-15(16)23/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,28)
InChIKeyOLWLSRLABBXJMD-UHFFFAOYSA-N
XLogP3.62
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-methyl-2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazol-3-yl]acetamide
CID 43069494
N-[5-methyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pyrazol-3-yl]acetamide
CID 43069495
N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 55479993
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]butanamide
CID 55502678

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide (CID 135924440) is N-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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)Nc1cc(F)ccc1F.
What is the InChIKey of N-(2,5-difluorophenyl)-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 OLWLSRLABBXJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4S/c1-11-3-4-13(20-12(2)25-27-19(29)8-7-18(28)24-21(20)27)9-17(11)32(30,31)26-16-10-14(22)5-6-15(16)23/h3-6,9-10,26H,7-8H2,1-2H3,(H,24,28).
What are the key properties of N-(2,5-difluorophenyl)-2-methyl-5-(2-methyl-5,8-dioxo-6,7-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl)benzenesulfonamide?
N-(2,5-difluorophenyl)-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 460.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-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 135924440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).