1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine

C13H19N3O4S — CID 2957314

IUPAC1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-3-14-6-8-15(9-7-14)21(19,20)12-5-4-11(2)13(10-12)16(17)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyFYUZZRVJDLJTAS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.23
Rot. Bonds4

About 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine

1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (PubChem CID 2957314) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
PubChem CID2957314
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCCN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-3-14-6-8-15(9-7-14)21(19,20)12-5-4-11(2)13(10-12)16(17)18/h4-5,10H,3,6-9H2,1-2H3
InChIKeyFYUZZRVJDLJTAS-UHFFFAOYSA-N
XLogP1.23
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
1-[(4-Methyl-3-nitrophenyl)sulfonyl]piperidine-4-carboxamide
CID 2836756
3-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 3107289
N-(2-{[(4-methyl-3-nitrophenyl)sulfonyl]amino}ethyl)acetamide
CID 15997409
1-Methyl-2-[(4-methylpiperidyl)sulfonyl]-4-nitrobenzene
CID 3126364
4-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2842628
4-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779388
2-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2836761

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine (CID 2957314) is 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is CCN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
The InChIKey is FYUZZRVJDLJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-14-6-8-15(9-7-14)21(19,20)12-5-4-11(2)13(10-12)16(17)18/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine?
1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine has a molecular weight of 313.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 2957314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).