N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride

C15H19ClN8O6S — CID 71687858

IUPACN-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C15H18N8O6S.ClH/c1-22(2)30(28,29)10-5-3-9(4-6-10)15(25)17-7-11(24)20-21-14-12(23(26)27)13(16)18-8-19-14;/h3-6,8H,7H2,1-2H3,(H,17,25)(H,20,24)(H3,16,18,19,21);1H
InChIKeyRVODPFMUPIYKSV-UHFFFAOYSA-N
MW474.89 g/mol
LogP-0.49
Rot. Bonds8

About N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride

N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride (PubChem CID 71687858) has the molecular formula C15H19ClN8O6S and a molecular weight of 474.89 g/mol. Its IUPAC name is N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
PubChem CID71687858
Molecular FormulaC15H19ClN8O6S
Molecular Weight474.89 g/mol
Exact Mass474.08
IUPAC NameN-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C15H18N8O6S.ClH/c1-22(2)30(28,29)10-5-3-9(4-6-10)15(25)17-7-11(24)20-21-14-12(23(26)27)13(16)18-8-19-14;/h3-6,8H,7H2,1-2H3,(H,17,25)(H,20,24)(H3,16,18,19,21);1H
InChIKeyRVODPFMUPIYKSV-UHFFFAOYSA-N
XLogP-0.49
TPSA202.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
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-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-nitrobenzamide
CID 4557205
N'-(6-amino-5-nitropyrimidin-4-yl)-2-(4-nitrophenyl)acetohydrazide
CID 23489086
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842
N-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide
CID 112996377
N-[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]benzamide
CID 4788124
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N-[2-[1-[4-(dimethylsulfamoyl)phenyl]ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 55948510
4-(dimethylsulfamoyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 18118985
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-(dimethylsulfamoyl)-N-[(4-ethylphenyl)methyl]benzamide
CID 110779528
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?
The IUPAC name of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride (CID 71687858) is N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?
The InChIKey is RVODPFMUPIYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O6S.ClH/c1-22(2)30(28,29)10-5-3-9(4-6-10)15(25)17-7-11(24)20-21-14-12(23(26)27)13(16)18-8-19-14;/h3-6,8H,7H2,1-2H3,(H,17,25)(H,20,24)(H3,16,18,19,21);1H.
What are the key properties of N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride?
N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride has a molecular weight of 474.89 g/mol, XLogP of -0.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-amino-5-nitropyrimidin-4-yl)hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide;hydrochloride is sourced from PubChem (CID 71687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).