N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline

C12H18N4O4S — CID 62148626

IUPACN-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C12H18N4O4S/c1-13-10-3-4-11(16(17)18)12(9-10)21(19,20)15-7-5-14(2)6-8-15/h3-4,9,13H,5-8H2,1-2H3
InChIKeyZPUMIXIFVRDGIE-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.57
Rot. Bonds4

About N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline

N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline (PubChem CID 62148626) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
PubChem CID62148626
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC NameN-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C12H18N4O4S/c1-13-10-3-4-11(16(17)18)12(9-10)21(19,20)15-7-5-14(2)6-8-15/h3-4,9,13H,5-8H2,1-2H3
InChIKeyZPUMIXIFVRDGIE-UHFFFAOYSA-N
XLogP0.57
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 79179408
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146794
3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 62164357
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-3-nitrobenzenesulfonamide
CID 37225286
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
[3-(3-methylpiperidin-1-yl)sulfonyl-4-nitrophenyl]hydrazine
CID 60988900
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-3-methylsulfonyl-4-nitroaniline
CID 133401588
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline?
The IUPAC name of N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline (CID 62148626) is N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline.
What is the SMILES notation for N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline?
The canonical SMILES for N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline is CNc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline?
The InChIKey is ZPUMIXIFVRDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-13-10-3-4-11(16(17)18)12(9-10)21(19,20)15-7-5-14(2)6-8-15/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline?
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline has a molecular weight of 314.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline is sourced from PubChem (CID 62148626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).