N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide

C21H27NO3S — CID 110307738

IUPACN-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(CCCCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO3S/c1-17-6-10-19(11-7-17)5-3-4-15-22-21(23)14-16-26(24,25)20-12-8-18(2)9-13-20/h6-13H,3-5,14-16H2,1-2H3,(H,22,23)
InChIKeyQGAJCKBZQLXEIN-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.61
Rot. Bonds9

About N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 110307738) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID110307738
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC NameN-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(CCCCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H27NO3S/c1-17-6-10-19(11-7-17)5-3-4-15-22-21(23)14-16-26(24,25)20-12-8-18(2)9-13-20/h6-13H,3-5,14-16H2,1-2H3,(H,22,23)
InChIKeyQGAJCKBZQLXEIN-UHFFFAOYSA-N
XLogP3.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide
CID 110627922
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8743244
N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 40712158
N-[2-(4-fluorophenyl)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 9391675
3-(4-methylphenyl)sulfonyl-N-(2-pyridin-3-ylethyl)propanamide
CID 86930314
3-(4-methylphenyl)-N-(3-sulfamoylpropyl)propanamide
CID 55070556
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40778059
N-[2-(benzylsulfamoyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55726790
N-(2-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 8749612
N-(4-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 106845485
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110617358

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 110307738) is N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(CCCCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is QGAJCKBZQLXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17-6-10-19(11-7-17)5-3-4-15-22-21(23)14-16-26(24,25)20-12-8-18(2)9-13-20/h6-13H,3-5,14-16H2,1-2H3,(H,22,23).
What are the key properties of N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 373.52 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 110307738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).