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

C14H19N3O6S — CID 3136290

IUPACethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O6S/c1-3-23-14(18)15-6-8-16(9-7-15)24(21,22)12-5-4-11(2)13(10-12)17(19)20/h4-5,10H,3,6-9H2,1-2H3
InChIKeyCCTMKTXLKTUTEQ-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.37
Rot. Bonds4

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

ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 3136290) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID3136290
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Nameethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O6S/c1-3-23-14(18)15-6-8-16(9-7-15)24(21,22)12-5-4-11(2)13(10-12)17(19)20/h4-5,10H,3,6-9H2,1-2H3
InChIKeyCCTMKTXLKTUTEQ-UHFFFAOYSA-N
XLogP1.37
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.37
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-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate (CID 3136290) is ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is CCTMKTXLKTUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-3-23-14(18)15-6-8-16(9-7-15)24(21,22)12-5-4-11(2)13(10-12)17(19)20/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-3-nitrophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3136290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).