N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine

C17H23N7O4S — CID 43063280

IUPACN-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(NCCNc3cnccn3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N7O4S/c1-22-8-10-23(11-9-22)29(27,28)14-2-3-15(16(12-14)24(25)26)19-6-7-21-17-13-18-4-5-20-17/h2-5,12-13,19H,6-11H2,1H3,(H,20,21)
InChIKeyVUSDJTBVGXXUMG-UHFFFAOYSA-N
MW421.48 g/mol
LogP0.84
Rot. Bonds8

About N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine

N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine (PubChem CID 43063280) has the molecular formula C17H23N7O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
PubChem CID43063280
Molecular FormulaC17H23N7O4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC NameN-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(NCCNc3cnccn3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N7O4S/c1-22-8-10-23(11-9-22)29(27,28)14-2-3-15(16(12-14)24(25)26)19-6-7-21-17-13-18-4-5-20-17/h2-5,12-13,19H,6-11H2,1H3,(H,20,21)
InChIKeyVUSDJTBVGXXUMG-UHFFFAOYSA-N
XLogP0.84
TPSA133.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 26441981
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine (CID 43063280) is N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine is CN1CCN(S(=O)(=O)c2ccc(NCCNc3cnccn3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine?
The InChIKey is VUSDJTBVGXXUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O4S/c1-22-8-10-23(11-9-22)29(27,28)14-2-3-15(16(12-14)24(25)26)19-6-7-21-17-13-18-4-5-20-17/h2-5,12-13,19H,6-11H2,1H3,(H,20,21).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine?
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine has a molecular weight of 421.48 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine is sourced from PubChem (CID 43063280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).