N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide

C22H29NO4S — CID 55663482

IUPACN-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)cc1OCC(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO4S/c1-17(2)20-11-10-18(3)21(14-20)27-15-22(24)23-12-7-13-28(25,26)16-19-8-5-4-6-9-19/h4-6,8-11,14,17H,7,12-13,15-16H2,1-3H3,(H,23,24)
InChIKeySMPYKOLRTABZNR-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.62
Rot. Bonds10

About N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide

N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (PubChem CID 55663482) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
PubChem CID55663482
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC NameN-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)cc1OCC(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H29NO4S/c1-17(2)20-11-10-18(3)21(14-20)27-15-22(24)23-12-7-13-28(25,26)16-19-8-5-4-6-9-19/h4-6,8-11,14,17H,7,12-13,15-16H2,1-3H3,(H,23,24)
InChIKeySMPYKOLRTABZNR-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide 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-[ethylsulfonyl(methyl)amino]propyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 55693733
[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
CID 166191912
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 18293065
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 16545149
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4076296
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 42966353
N-[(4-acetamidophenyl)methyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 24685838
3-amino-N-(3-benzylsulfonylpropyl)-3-phenylpropanamide
CID 119950005
N-(3-benzylsulfonylpropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55663640
N-(3-benzylsulfonylpropyl)-3-naphthalen-2-ylpropanamide
CID 55884732

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide (CID 55663482) is N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)cc1OCC(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
The InChIKey is SMPYKOLRTABZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-17(2)20-11-10-18(3)21(14-20)27-15-22(24)23-12-7-13-28(25,26)16-19-8-5-4-6-9-19/h4-6,8-11,14,17H,7,12-13,15-16H2,1-3H3,(H,23,24).
What are the key properties of N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide?
N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide has a molecular weight of 403.54 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 55663482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).