ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate

C15H21N3O4S — CID 171989433

IUPACethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
SMILESCCOC(=O)NN=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21N3O4S/c1-3-22-15(19)17-16-13-8-10-18(11-9-13)23(20,21)14-6-4-12(2)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyKDDHCPJIROJOID-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.88
Rot. Bonds4

About ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate

ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate (PubChem CID 171989433) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
PubChem CID171989433
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Nameethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate
SMILESCCOC(=O)NN=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21N3O4S/c1-3-22-15(19)17-16-13-8-10-18(11-9-13)23(20,21)14-6-4-12(2)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyKDDHCPJIROJOID-UHFFFAOYSA-N
XLogP1.88
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
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1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
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methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
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CID 63879144

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate (CID 171989433) is ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate is CCOC(=O)NN=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate?
The InChIKey is KDDHCPJIROJOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-22-15(19)17-16-13-8-10-18(11-9-13)23(20,21)14-6-4-12(2)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,17,19).
What are the key properties of ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate?
ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate has a molecular weight of 339.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(4-methylphenyl)sulfonylpiperidin-4-ylidene]amino]carbamate is sourced from PubChem (CID 171989433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).