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

C15H23NO3S — CID 110627922

IUPACN-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide
SMILESCc1ccc(CCCCNC(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO3S/c1-13-6-8-14(9-7-13)5-3-4-11-16-15(17)10-12-20(2,18)19/h6-9H,3-5,10-12H2,1-2H3,(H,16,17)
InChIKeyPKNSVWRVEGHDEV-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.87
Rot. Bonds8

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

N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide (PubChem CID 110627922) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide
PubChem CID110627922
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide
SMILESCc1ccc(CCCCNC(=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO3S/c1-13-6-8-14(9-7-13)5-3-4-11-16-15(17)10-12-20(2,18)19/h6-9H,3-5,10-12H2,1-2H3,(H,16,17)
InChIKeyPKNSVWRVEGHDEV-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.87
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-(4-methylphenyl)sulfonylpropanamide
CID 110307738
N-[3-(4-methoxyphenyl)propyl]-3-methylsulfonylpropanamide
CID 110627872
3-(4-methylphenyl)-N-(3-sulfamoylpropyl)propanamide
CID 55070556
N-(4-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 106845485
N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide
CID 110607257
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
N-(6-iodohexyl)-3-(4-methylphenyl)propanamide
CID 107848485
3-(4-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]propanamide
CID 110310348
butanoic acid;N-butyl-5-(4-methylphenyl)pentanamide
CID 178048626
N-(4-cyanobutyl)-3-(4-methylphenyl)propanamide
CID 63284353
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide (CID 110627922) is N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide is Cc1ccc(CCCCNC(=O)CCS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide?
The InChIKey is PKNSVWRVEGHDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-13-6-8-14(9-7-13)5-3-4-11-16-15(17)10-12-20(2,18)19/h6-9H,3-5,10-12H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide?
N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide has a molecular weight of 297.42 g/mol, XLogP of 1.87, 8 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-methylsulfonylpropanamide is sourced from PubChem (CID 110627922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).