1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C25H33N3O6S2 — CID 43874935

IUPAC1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1
InChIInChI=1S/C25H33N3O6S2/c1-2-34-22-9-13-24(14-10-22)36(32,33)28-17-5-6-21(19-28)25(29)26-18-20-7-11-23(12-8-20)35(30,31)27-15-3-4-16-27/h7-14,21H,2-6,15-19H2,1H3,(H,26,29)
InChIKeyMPAXHLKYNBJJKL-UHFFFAOYSA-N
MW535.69 g/mol
LogP2.59
Rot. Bonds9

About 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 43874935) has the molecular formula C25H33N3O6S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID43874935
Molecular FormulaC25H33N3O6S2
Molecular Weight535.69 g/mol
Exact Mass535.18
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1
InChIInChI=1S/C25H33N3O6S2/c1-2-34-22-9-13-24(14-10-22)36(32,33)28-17-5-6-21(19-28)25(29)26-18-20-7-11-23(12-8-20)35(30,31)27-15-3-4-16-27/h7-14,21H,2-6,15-19H2,1H3,(H,26,29)
InChIKeyMPAXHLKYNBJJKL-UHFFFAOYSA-N
XLogP2.59
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168008
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-(4-ethoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 2986012
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
N-(2-aminoethyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971408
1-(4-ethoxyphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 2988575
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-3-carboxamide
CID 7263242
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 43874935) is 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is MPAXHLKYNBJJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S2/c1-2-34-22-9-13-24(14-10-22)36(32,33)28-17-5-6-21(19-28)25(29)26-18-20-7-11-23(12-8-20)35(30,31)27-15-3-4-16-27/h7-14,21H,2-6,15-19H2,1H3,(H,26,29).
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43874935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).