4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide

C26H38N4O4S — CID 142825276

IUPAC4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
SMILESCCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(Cc4ccc[nH]4)CC3)CC2)cc1
InChIInChI=1S/C26H38N4O4S/c1-2-3-19-34-24-8-6-21(7-9-24)22-10-15-30(16-11-22)35(32,33)26(25(27)31)12-17-29(18-13-26)20-23-5-4-14-28-23/h4-9,14,22,28H,2-3,10-13,15-20H2,1H3,(H2,27,31)
InChIKeyWSFMZQQDMRCCKO-UHFFFAOYSA-N
MW502.68 g/mol
LogP3.22
Rot. Bonds10

About 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide

4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 142825276) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
PubChem CID142825276
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
SMILESCCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(Cc4ccc[nH]4)CC3)CC2)cc1
InChIInChI=1S/C26H38N4O4S/c1-2-3-19-34-24-8-6-21(7-9-24)22-10-15-30(16-11-22)35(32,33)26(25(27)31)12-17-29(18-13-26)20-23-5-4-14-28-23/h4-9,14,22,28H,2-3,10-13,15-20H2,1H3,(H2,27,31)
InChIKeyWSFMZQQDMRCCKO-UHFFFAOYSA-N
XLogP3.22
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 46948687
(5S)-5-methyl-5-[[4-[4-(pyridin-4-ylmethyl)phenoxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
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N-[(4-methoxyphenyl)-pyridin-2-ylmethyl]-N-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxamide
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1-[(4-ethoxy-3-methylphenyl)sulfonyl]-N-(2-pyridinylmethyl)-4-piperidinecarboxamide
CID 3162873
N-(2-cyclopentylethyl)-2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
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1-[4-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(1H-pyrrol-2-yl)heptyl]-4-(trifluoromethylsulfonyl)piperazin-2-one
CID 90704666
5-[4-[2-(5-Fluoro-2-pyridinyl)piperidin-4-yl]oxyphenyl]-1-oxo-1,2-thiazol-3-one
CID 123580666
2-methylimino-N-[[(2S)-4-(5-methylpyridin-2-yl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]ethanesulfonamide
CID 139313431
(2S)-1-[5-[2-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridin-1-ium-2-carbonyl]pyrrolidine-2-carboxamide
CID 145683895

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide (CID 142825276) is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide is CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is WSFMZQQDMRCCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-2-3-19-34-24-8-6-21(7-9-24)22-10-15-30(16-11-22)35(32,33)26(25(27)31)12-17-29(18-13-26)20-23-5-4-14-28-23/h4-9,14,22,28H,2-3,10-13,15-20H2,1H3,(H2,27,31).
What are the key properties of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide?
4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 142825276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).