N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide

C20H25NO4S — CID 55749632

IUPACN-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
SMILESCCCCOc1cccc(CNC(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H25NO4S/c1-3-4-11-25-19-10-6-7-16(13-19)14-21-20(22)18-9-5-8-17(12-18)15-26(2,23)24/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H,21,22)
InChIKeyUQEOZBPQDYBMSL-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.34
Rot. Bonds9

About N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide

N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 55749632) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID55749632
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
SMILESCCCCOc1cccc(CNC(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C20H25NO4S/c1-3-4-11-25-19-10-6-7-16(13-19)14-21-20(22)18-9-5-8-17(12-18)15-26(2,23)24/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H,21,22)
InChIKeyUQEOZBPQDYBMSL-UHFFFAOYSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide 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

N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27859309
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
3-[[(4-butoxybenzoyl)amino]methyl]-N,N-dimethylbenzamide
CID 46415615
4-(benzenesulfonamido)-N-[(3-butoxyphenyl)methyl]benzamide
CID 60517147
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111
N-[(3-hydroxyphenyl)methyl]-3-propoxybenzamide
CID 61151190
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(methylsulfonylmethyl)benzamide
CID 17478307
N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide
CID 60605378
N-[(4-aminophenyl)methyl]-3-propoxybenzamide
CID 62921372
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
N-[[3-[2-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide (CID 55749632) is N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide is CCCCOc1cccc(CNC(=O)c2cccc(CS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is UQEOZBPQDYBMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-3-4-11-25-19-10-6-7-16(13-19)14-21-20(22)18-9-5-8-17(12-18)15-26(2,23)24/h5-10,12-13H,3-4,11,14-15H2,1-2H3,(H,21,22).
What are the key properties of N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide?
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 375.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 55749632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).