N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide

C23H31NO4S — CID 4135986

IUPACN-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H31NO4S/c1-4-5-15-28-22-12-10-21(11-13-22)19(3)24-23(25)14-16-29(26,27)17-20-8-6-18(2)7-9-20/h6-13,19H,4-5,14-17H2,1-3H3,(H,24,25)
InChIKeySHFGROOFFMUWQQ-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.36
Rot. Bonds11

About N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide

N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide (PubChem CID 4135986) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
PubChem CID4135986
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC NameN-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H31NO4S/c1-4-5-15-28-22-12-10-21(11-13-22)19(3)24-23(25)14-16-29(26,27)17-20-8-6-18(2)7-9-20/h6-13,19H,4-5,14-17H2,1-3H3,(H,24,25)
InChIKeySHFGROOFFMUWQQ-UHFFFAOYSA-N
XLogP4.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide (CID 4135986) is N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide is CCCCOc1ccc(C(C)NC(=O)CCS(=O)(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is SHFGROOFFMUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-4-5-15-28-22-12-10-21(11-13-22)19(3)24-23(25)14-16-29(26,27)17-20-8-6-18(2)7-9-20/h6-13,19H,4-5,14-17H2,1-3H3,(H,24,25).
What are the key properties of N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide?
N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 417.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)ethyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 4135986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).