1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine

C13H19N3O4S — CID 75503049

IUPAC1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
SMILESCN1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O4S/c1-14-6-8-15(9-7-14)10-11-21(19,20)13-4-2-12(3-5-13)16(17)18/h2-5H,6-11H2,1H3
InChIKeyWEHSVCDKMQISNN-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.62
Rot. Bonds5

About 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine

1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine (PubChem CID 75503049) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
PubChem CID75503049
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
SMILESCN1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O4S/c1-14-6-8-15(9-7-14)10-11-21(19,20)13-4-2-12(3-5-13)16(17)18/h2-5H,6-11H2,1H3
InChIKeyWEHSVCDKMQISNN-UHFFFAOYSA-N
XLogP0.62
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.62
H-Bond Donors ≤ 50
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

(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
CID 75454434
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
1-(2-methylsulfonylethyl)-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 165404239
3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 3130973
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
N-[2-(3-methylimidazolidin-1-yl)ethyl]-4-nitroaniline
CID 59919167

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine (CID 75503049) is 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine is CN1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine?
The InChIKey is WEHSVCDKMQISNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-14-6-8-15(9-7-14)10-11-21(19,20)13-4-2-12(3-5-13)16(17)18/h2-5H,6-11H2,1H3.
What are the key properties of 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine?
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine has a molecular weight of 313.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine is sourced from PubChem (CID 75503049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).