1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C15H18NO6S- — CID 2405279

IUPAC1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1
InChIInChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)/p-1
InChIKeySHBCZXKAFMOYMY-UHFFFAOYSA-M
MW340.38 g/mol
LogP0.01
Rot. Bonds5

About 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2405279) has the molecular formula C15H18NO6S- and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2405279
Molecular FormulaC15H18NO6S-
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1
InChIInChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)/p-1
InChIKeySHBCZXKAFMOYMY-UHFFFAOYSA-M
XLogP0.01
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
ethyl 4-[4-[4-(3-methylbutyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonylbenzoate
CID 55848646
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55660394
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 4-[4-[1-(5-methylfuran-2-yl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 46443403
(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 42981610
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 2405279) is 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SHBCZXKAFMOYMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO6S/c1-2-22-15(19)12-3-5-13(6-4-12)23(20,21)16-9-7-11(8-10-16)14(17)18/h3-6,11H,2,7-10H2,1H3,(H,17,18)/p-1.
What are the key properties of 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2405279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).