N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide

C23H28N6O6S — CID 4309793

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H28N6O6S/c1-17-22(23(30)28(26(17)2)18-6-4-3-5-7-18)25-36(33,34)19-8-9-20(21(16-19)29(31)32)24-10-11-27-12-14-35-15-13-27/h3-9,16,24-25H,10-15H2,1-2H3
InChIKeyXTDGJMJDMDYFDV-UHFFFAOYSA-N
MW516.58 g/mol
LogP1.94
Rot. Bonds9

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide (PubChem CID 4309793) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide
PubChem CID4309793
Molecular FormulaC23H28N6O6S
Molecular Weight516.58 g/mol
Exact Mass516.18
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H28N6O6S/c1-17-22(23(30)28(26(17)2)18-6-4-3-5-7-18)25-36(33,34)19-8-9-20(21(16-19)29(31)32)24-10-11-27-12-14-35-15-13-27/h3-9,16,24-25H,10-15H2,1-2H3
InChIKeyXTDGJMJDMDYFDV-UHFFFAOYSA-N
XLogP1.94
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-[4-[3-(2-morpholin-4-ylethylamino)-4-nitrophenyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2941238
CB29 (derivative 19)
CID 17560769
4-[(3-Nitro-4-piperazin-1-ylphenyl)sulfonyl]morpholine
CID 3779124
N-[4-[[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]sulfamoyl]phenyl]acetamide
CID 4258041
N-(3-morpholin-4-ylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 4578832
2-[5-(diethylsulfamoyl)-2-morpholin-4-ylanilino]-N-(4-fluorophenyl)acetamide
CID 4838130
N-(4-fluorophenyl)-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 15945392
4-(dimethylamino)-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 24979335
2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 24982773
1-[4-(4-Morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4014661
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 5043103
N-(2-morpholin-4-ylethyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3247513

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide (CID 4309793) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide?
The InChIKey is XTDGJMJDMDYFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-17-22(23(30)28(26(17)2)18-6-4-3-5-7-18)25-36(33,34)19-8-9-20(21(16-19)29(31)32)24-10-11-27-12-14-35-15-13-27/h3-9,16,24-25H,10-15H2,1-2H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide has a molecular weight of 516.58 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(2-morpholin-4-ylethylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4309793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).