4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide

C22H28N2O6S — CID 132674380

IUPAC4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide
SMILESCc1ccccc1OCC(C)NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C22H28N2O6S/c1-16-7-4-5-8-19(16)28-14-17(2)23-22(25)9-6-12-24(31(3,26)27)18-10-11-20-21(13-18)30-15-29-20/h4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H,23,25)
InChIKeyYLSPJAGEKSLQSR-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.85
Rot. Bonds10

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide (PubChem CID 132674380) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide
PubChem CID132674380
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide
SMILESCc1ccccc1OCC(C)NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C22H28N2O6S/c1-16-7-4-5-8-19(16)28-14-17(2)23-22(25)9-6-12-24(31(3,26)27)18-10-11-20-21(13-18)30-15-29-20/h4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H,23,25)
InChIKeyYLSPJAGEKSLQSR-UHFFFAOYSA-N
XLogP2.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30252600
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 133210352
3-(1,3-benzodioxol-5-yl)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132652164
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(2-methoxyphenoxy)propan-2-yl]butanamide
CID 133235236
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43895851
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide
CID 100524193
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30223325
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-phenoxypropan-2-yl]butanamide
CID 125057323
4-(3-methoxy-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133184345
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30253081
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43896037
4-(2-methyl-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133202332

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide (CID 132674380) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide is Cc1ccccc1OCC(C)NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide?
The InChIKey is YLSPJAGEKSLQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16-7-4-5-8-19(16)28-14-17(2)23-22(25)9-6-12-24(31(3,26)27)18-10-11-20-21(13-18)30-15-29-20/h4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H,23,25).
What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide?
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide has a molecular weight of 448.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 132674380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).