4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide

C48H77N7O8S3 — CID 142825274

IUPAC4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCC.CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.CCc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(CCOC)CC3)CC2)s1
InChIInChI=1S/C26H38N4O4S.C20H33N3O4S2.C2H6/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;1-3-17-4-5-18(28-17)16-6-10-23(11-7-16)29(25,26)20(19(21)24)8-12-22(13-9-20)14-15-27-2;1-2/h4-9,14,22,28H,2-3,10-13,15-20H2,1H3,(H2,27,31);4-5,16H,3,6-15H2,1-2H3,(H2,21,24);1-2H3
InChIKeyCYXMNVSOLZLQKQ-UHFFFAOYSA-N
MW976.39 g/mol
LogP6.04
Rot. Bonds18

About 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide

4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 142825274) has the molecular formula C48H77N7O8S3 and a molecular weight of 976.39 g/mol. Its IUPAC name is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID142825274
Molecular FormulaC48H77N7O8S3
Molecular Weight976.39 g/mol
Exact Mass975.50
IUPAC Name4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCC.CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.CCc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(CCOC)CC3)CC2)s1
InChIInChI=1S/C26H38N4O4S.C20H33N3O4S2.C2H6/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;1-3-17-4-5-18(28-17)16-6-10-23(11-7-16)29(25,26)20(19(21)24)8-12-22(13-9-20)14-15-27-2;1-2/h4-9,14,22,28H,2-3,10-13,15-20H2,1H3,(H2,27,31);4-5,16H,3,6-15H2,1-2H3,(H2,21,24);1-2H3
InChIKeyCYXMNVSOLZLQKQ-UHFFFAOYSA-N
XLogP6.04
TPSA201.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.39
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide with MolForge

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Related Compounds

4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
CID 21068818
4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
CID 159472755
4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-N-hydroxy-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 160871123
4-[4-(5-butoxy-2-pyridinyl)piperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[5-(5-methylthiophen-2-yl)-2-pyridinyl]piperidin-1-yl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidin-1-yl]sulfonyloxane-4-carboxamide;trihydrochloride
CID 161330376
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55901103
N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55901501
4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide
CID 142825276

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;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide (CID 142825274) is 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)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;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide is CC.CCCCOc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(Cc4ccc[nH]4)CC3)CC2)cc1.CCc1ccc(C2CCN(S(=O)(=O)C3(C(N)=O)CCN(CCOC)CC3)CC2)s1.
What is the InChIKey of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is CYXMNVSOLZLQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S.C20H33N3O4S2.C2H6/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;1-3-17-4-5-18(28-17)16-6-10-23(11-7-16)29(25,26)20(19(21)24)8-12-22(13-9-20)14-15-27-2;1-2/h4-9,14,22,28H,2-3,10-13,15-20H2,1H3,(H2,27,31);4-5,16H,3,6-15H2,1-2H3,(H2,21,24);1-2H3.
What are the key properties of 4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide?
4-[4-(4-butoxyphenyl)piperidin-1-yl]sulfonyl-1-(1H-pyrrol-2-ylmethyl)piperidine-4-carboxamide;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 976.39 g/mol, XLogP of 6.04, 18 rotatable bonds, 3 hydrogen bond donors, and 11 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;ethane;4-[4-(5-ethylthiophen-2-yl)piperidin-1-yl]sulfonyl-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 142825274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).