ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate

C18H26N2O6S2 — CID 24979649

IUPACethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H26N2O6S2/c1-2-26-18(21)15-6-5-13-20(14-15)28(24,25)17-9-7-16(8-10-17)27(22,23)19-11-3-4-12-19/h7-10,15H,2-6,11-14H2,1H3
InChIKeyRVKJMMMPXXMWBR-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.43
Rot. Bonds6

About ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 24979649) has the molecular formula C18H26N2O6S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID24979649
Molecular FormulaC18H26N2O6S2
Molecular Weight430.55 g/mol
Exact Mass430.12
IUPAC Nameethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H26N2O6S2/c1-2-26-18(21)15-6-5-13-20(14-15)28(24,25)17-9-7-16(8-10-17)27(22,23)19-11-3-4-12-19/h7-10,15H,2-6,11-14H2,1H3
InChIKeyRVKJMMMPXXMWBR-UHFFFAOYSA-N
XLogP1.43
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate (CID 24979649) is ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is RVKJMMMPXXMWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S2/c1-2-26-18(21)15-6-5-13-20(14-15)28(24,25)17-9-7-16(8-10-17)27(22,23)19-11-3-4-12-19/h7-10,15H,2-6,11-14H2,1H3.
What are the key properties of ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 24979649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).