1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide

C27H37N3O6S2 — CID 133155297

IUPAC1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1C
InChIInChI=1S/C27H37N3O6S2/c1-3-36-26-13-12-25(19-21(26)2)38(34,35)30-18-6-7-23(20-30)27(31)28-15-14-22-8-10-24(11-9-22)37(32,33)29-16-4-5-17-29/h8-13,19,23H,3-7,14-18,20H2,1-2H3,(H,28,31)
InChIKeyORTANQBSSQLXDU-UHFFFAOYSA-N
MW563.74 g/mol
LogP2.94
Rot. Bonds10

About 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide

1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 133155297) has the molecular formula C27H37N3O6S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID133155297
Molecular FormulaC27H37N3O6S2
Molecular Weight563.74 g/mol
Exact Mass563.21
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1C
InChIInChI=1S/C27H37N3O6S2/c1-3-36-26-13-12-25(19-21(26)2)38(34,35)30-18-6-7-23(20-30)27(31)28-15-14-22-8-10-24(11-9-22)37(32,33)29-16-4-5-17-29/h8-13,19,23H,3-7,14-18,20H2,1-2H3,(H,28,31)
InChIKeyORTANQBSSQLXDU-UHFFFAOYSA-N
XLogP2.94
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550467
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 3162885
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
(2R)-4-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125047785
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861831
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887
1-(2,5-dimethoxyphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155330
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 93480682
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-pentylpiperidine-3-carboxamide
CID 40633716

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide (CID 133155297) is 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide is CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(S(=O)(=O)N4CCCC4)cc3)C2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is ORTANQBSSQLXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S2/c1-3-36-26-13-12-25(19-21(26)2)38(34,35)30-18-6-7-23(20-30)27(31)28-15-14-22-8-10-24(11-9-22)37(32,33)29-16-4-5-17-29/h8-13,19,23H,3-7,14-18,20H2,1-2H3,(H,28,31).
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide?
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133155297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).