N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide

C20H19N5O4S — CID 4899380

IUPACN-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide
SMILESCCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21
InChIInChI=1S/C20H19N5O4S/c1-3-11-24-20-15(12-14-8-6-7-13(2)18(14)21-20)19(22-24)23-30(28,29)17-10-5-4-9-16(17)25(26)27/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyXJJCKNNFVOSDHE-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.01
Rot. Bonds6

About N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide

N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide (PubChem CID 4899380) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide
PubChem CID4899380
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC NameN-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide
SMILESCCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21
InChIInChI=1S/C20H19N5O4S/c1-3-11-24-20-15(12-14-8-6-7-13(2)18(14)21-20)19(22-24)23-30(28,29)17-10-5-4-9-16(17)25(26)27/h4-10,12H,3,11H2,1-2H3,(H,22,23)
InChIKeyXJJCKNNFVOSDHE-UHFFFAOYSA-N
XLogP4.01
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-4-nitrobenzamide
CID 1422648
N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)-4-methoxybenzenesulfonamide
CID 4903236
4-[(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)amino]-4-oxobutanoate
CID 7258195
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-naphthalen-1-yl-2-nitrobenzenesulfonamide
CID 681787
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
N-[8-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]butanamide
CID 942196
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
N-(1-ethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
CID 22209192

Frequently Asked Questions

What is the IUPAC name of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide (CID 4899380) is N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide is CCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21.
What is the InChIKey of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide?
The InChIKey is XJJCKNNFVOSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-3-11-24-20-15(12-14-8-6-7-13(2)18(14)21-20)19(22-24)23-30(28,29)17-10-5-4-9-16(17)25(26)27/h4-10,12H,3,11H2,1-2H3,(H,22,23).
What are the key properties of N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide?
N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 4899380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).