1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide

C35H45N3O6S — CID 20692654

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCCc3ccccc3)C2C(=O)NCCCCc2ccccc2)cc1OC
InChIInChI=1S/C35H45N3O6S/c1-43-31-22-21-29(26-32(31)44-2)45(41,42)38-25-13-20-30(34(39)36-23-11-9-18-27-14-5-3-6-15-27)33(38)35(40)37-24-12-10-19-28-16-7-4-8-17-28/h3-8,14-17,21-22,26,30,33H,9-13,18-20,23-25H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyDGWZPPFXSNCIHP-UHFFFAOYSA-N
MW635.83 g/mol
LogP4.75
Rot. Bonds16

About 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide

1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide (PubChem CID 20692654) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide
PubChem CID20692654
Molecular FormulaC35H45N3O6S
Molecular Weight635.83 g/mol
Exact Mass635.30
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCCc3ccccc3)C2C(=O)NCCCCc2ccccc2)cc1OC
InChIInChI=1S/C35H45N3O6S/c1-43-31-22-21-29(26-32(31)44-2)45(41,42)38-25-13-20-30(34(39)36-23-11-9-18-27-14-5-3-6-15-27)33(38)35(40)37-24-12-10-19-28-16-7-4-8-17-28/h3-8,14-17,21-22,26,30,33H,9-13,18-20,23-25H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyDGWZPPFXSNCIHP-UHFFFAOYSA-N
XLogP4.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.83
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
CID 108789751
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
(2S)-1-naphthalen-2-ylsulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8779741
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
N-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789794
1-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]azetidine-2-carboxamide
CID 86776230
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 108802636
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide (CID 20692654) is 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCCc3ccccc3)C2C(=O)NCCCCc2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide?
The InChIKey is DGWZPPFXSNCIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-43-31-22-21-29(26-32(31)44-2)45(41,42)38-25-13-20-30(34(39)36-23-11-9-18-27-14-5-3-6-15-27)33(38)35(40)37-24-12-10-19-28-16-7-4-8-17-28/h3-8,14-17,21-22,26,30,33H,9-13,18-20,23-25H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide?
1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide has a molecular weight of 635.83 g/mol, XLogP of 4.75, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-2-N,3-N-bis(4-phenylbutyl)piperidine-2,3-dicarboxamide is sourced from PubChem (CID 20692654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).