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

C13H17N3O6S — CID 2842426

IUPACethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17N3O6S/c1-2-22-13(17)14-6-8-15(9-7-14)23(20,21)12-5-3-4-11(10-12)16(18)19/h3-5,10H,2,6-9H2,1H3
InChIKeyDFEFNNJALKVPAL-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.06
Rot. Bonds4

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

ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 2842426) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID2842426
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Nameethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17N3O6S/c1-2-22-13(17)14-6-8-15(9-7-14)23(20,21)12-5-3-4-11(10-12)16(18)19/h3-5,10H,2,6-9H2,1H3
InChIKeyDFEFNNJALKVPAL-UHFFFAOYSA-N
XLogP1.06
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate (CID 2842426) is ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is DFEFNNJALKVPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-2-22-13(17)14-6-8-15(9-7-14)23(20,21)12-5-3-4-11(10-12)16(18)19/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-nitrophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 2842426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).