ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate

C15H21N3O6S — CID 26945546

IUPACethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O6S/c1-3-24-15(19)17-8-6-12(7-9-17)16-25(22,23)13-5-4-11(2)14(10-13)18(20)21/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyRZZYHTFIOKIYCL-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.80
Rot. Bonds5

About ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate

ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 26945546) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
PubChem CID26945546
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Nameethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O6S/c1-3-24-15(19)17-8-6-12(7-9-17)16-25(22,23)13-5-4-11(2)14(10-13)18(20)21/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyRZZYHTFIOKIYCL-UHFFFAOYSA-N
XLogP1.80
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
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)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate (CID 26945546) is ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is RZZYHTFIOKIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-3-24-15(19)17-8-6-12(7-9-17)16-25(22,23)13-5-4-11(2)14(10-13)18(20)21/h4-5,10,12,16H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 26945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).