5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C11H16N4O4S — CID 82854410

IUPAC5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C11H16N4O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
InChIKeyMYEURNFROAWVTM-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.11
Rot. Bonds3

About 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 82854410) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID82854410
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C11H16N4O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3
InChIKeyMYEURNFROAWVTM-UHFFFAOYSA-N
XLogP0.11
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82844944
1-(4-fluoro-3-methyl-5-nitrophenyl)sulfonyl-4-methylpiperazine
CID 115421798
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 9283434

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 82854410) is 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is MYEURNFROAWVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-13-4-6-14(7-5-13)20(18,19)9-2-3-11(15(16)17)10(12)8-9/h2-3,8H,4-7,12H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 300.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 82854410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).