1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide

C27H38N4O6S — CID 46110521

IUPAC1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
SMILESCCCCC(=O)Nc1ccc(N2CCC(C(N)=O)CC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H38N4O6S/c1-4-5-6-26(32)30-21-8-9-22(31-15-12-20(13-16-31)27(28)33)25(18-21)38(34,35)29-14-11-19-7-10-23(36-2)24(17-19)37-3/h7-10,17-18,20,29H,4-6,11-16H2,1-3H3,(H2,28,33)(H,30,32)
InChIKeyAYYIBCAOVOOJSR-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.06
Rot. Bonds13

About 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide

1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide (PubChem CID 46110521) has the molecular formula C27H38N4O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
PubChem CID46110521
Molecular FormulaC27H38N4O6S
Molecular Weight546.69 g/mol
Exact Mass546.25
IUPAC Name1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
SMILESCCCCC(=O)Nc1ccc(N2CCC(C(N)=O)CC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H38N4O6S/c1-4-5-6-26(32)30-21-8-9-22(31-15-12-20(13-16-31)27(28)33)25(18-21)38(34,35)29-14-11-19-7-10-23(36-2)24(17-19)37-3/h7-10,17-18,20,29H,4-6,11-16H2,1-3H3,(H2,28,33)(H,30,32)
InChIKeyAYYIBCAOVOOJSR-UHFFFAOYSA-N
XLogP3.06
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide (CID 46110521) is 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide is CCCCC(=O)Nc1ccc(N2CCC(C(N)=O)CC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide?
The InChIKey is AYYIBCAOVOOJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6S/c1-4-5-6-26(32)30-21-8-9-22(31-15-12-20(13-16-31)27(28)33)25(18-21)38(34,35)29-14-11-19-7-10-23(36-2)24(17-19)37-3/h7-10,17-18,20,29H,4-6,11-16H2,1-3H3,(H2,28,33)(H,30,32).
What are the key properties of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide?
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 3.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46110521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).