[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate

C28H39N3O4S — CID 67595344

IUPAC[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)NCCN2CCCCC2)cc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-3-26(23-9-11-24(12-10-23)31-18-7-8-19-31)28(32)35-27-14-13-25(21-22(27)2)36(33,34)29-15-20-30-16-5-4-6-17-30/h9-14,21,26,29H,3-8,15-20H2,1-2H3
InChIKeyMGAOYMQFKPNROP-UHFFFAOYSA-N
MW513.70 g/mol
LogP4.46
Rot. Bonds10

About [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate

[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate (PubChem CID 67595344) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate.

Molecular Properties

Compound Name[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
PubChem CID67595344
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)NCCN2CCCCC2)cc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C28H39N3O4S/c1-3-26(23-9-11-24(12-10-23)31-18-7-8-19-31)28(32)35-27-14-13-25(21-22(27)2)36(33,34)29-15-20-30-16-5-4-6-17-30/h9-14,21,26,29H,3-8,15-20H2,1-2H3
InChIKeyMGAOYMQFKPNROP-UHFFFAOYSA-N
XLogP4.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 154526179
(2-methyl-4-piperazin-1-ylsulfonylphenyl) (2R)-2-(4-pyrrolidin-1-ylphenyl)butanoate
CID 67604999
4-methoxy-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267400
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890546
4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
4-butan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 143457102
methyl 2-methyl-5-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]sulfamoyl]benzoate
CID 100606052
4-fluoro-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267445
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 42267853
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
2-methoxy-5-(3-pyrrolidin-1-ylpropylsulfamoyl)benzamide
CID 53499321

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The IUPAC name of [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate (CID 67595344) is [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate.
What is the SMILES notation for [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The canonical SMILES for [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate is CCC(C(=O)Oc1ccc(S(=O)(=O)NCCN2CCCCC2)cc1C)c1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The InChIKey is MGAOYMQFKPNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-3-26(23-9-11-24(12-10-23)31-18-7-8-19-31)28(32)35-27-14-13-25(21-22(27)2)36(33,34)29-15-20-30-16-5-4-6-17-30/h9-14,21,26,29H,3-8,15-20H2,1-2H3.
What are the key properties of [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
[2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate has a molecular weight of 513.70 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-piperidin-1-ylethylsulfamoyl)phenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate is sourced from PubChem (CID 67595344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).