4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide

C21H15ClN6O5S — CID 108784044

IUPAC4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C21H15ClN6O5S/c1-12-8-19(25-20-15(12)4-3-5-18(20)33-2)27-21(13(10-23)11-24-27)26-34(31,32)14-6-7-16(22)17(9-14)28(29)30/h3-9,11,26H,1-2H3
InChIKeyKWEXAUCXOHLBIN-UHFFFAOYSA-N
MW498.91 g/mol
LogP3.97
Rot. Bonds6

About 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide

4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide (PubChem CID 108784044) has the molecular formula C21H15ClN6O5S and a molecular weight of 498.91 g/mol. Its IUPAC name is 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide
PubChem CID108784044
Molecular FormulaC21H15ClN6O5S
Molecular Weight498.91 g/mol
Exact Mass498.05
IUPAC Name4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc2c(C)cc(-n3ncc(C#N)c3NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc12
InChIInChI=1S/C21H15ClN6O5S/c1-12-8-19(25-20-15(12)4-3-5-18(20)33-2)27-21(13(10-23)11-24-27)26-34(31,32)14-6-7-16(22)17(9-14)28(29)30/h3-9,11,26H,1-2H3
InChIKeyKWEXAUCXOHLBIN-UHFFFAOYSA-N
XLogP3.97
TPSA153.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]sulfamoyl]phenyl]acetamide
CID 108784040
5-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779323
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747463
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
CID 108784025
5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108779302
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
CID 108747474
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2,4-dimethylbenzenesulfonamide
CID 108784022
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108783937
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108747482
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
CID 108784037
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747322

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide (CID 108784044) is 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide is COc1cccc2c(C)cc(-n3ncc(C#N)c3NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)nc12.
What is the InChIKey of 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide?
The InChIKey is KWEXAUCXOHLBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O5S/c1-12-8-19(25-20-15(12)4-3-5-18(20)33-2)27-21(13(10-23)11-24-27)26-34(31,32)14-6-7-16(22)17(9-14)28(29)30/h3-9,11,26H,1-2H3.
What are the key properties of 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide?
4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide has a molecular weight of 498.91 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108784044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).