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

C21H26N2O5S — CID 53282333

IUPAC4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
SMILESCC(C)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16-6-8-17(9-7-16)22-21(24)5-4-12-23(29(3,25)26)18-10-11-19-20(13-18)28-14-27-19/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,22,24)
InChIKeyRDHKUQNZSXXSDL-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.72
Rot. Bonds8

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 53282333) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
PubChem CID53282333
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
SMILESCC(C)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(2)16-6-8-17(9-7-16)22-21(24)5-4-12-23(29(3,25)26)18-10-11-19-20(13-18)28-14-27-19/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,22,24)
InChIKeyRDHKUQNZSXXSDL-UHFFFAOYSA-N
XLogP3.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-cyclopropylbutanamide
CID 53282255
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100530253
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 113147284
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
N-(1,3-benzodioxol-5-yl)-3-(N-methylsulfonylanilino)propanamide
CID 113141566
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-N-methylsulfonylanilino)propanamide
CID 113141853

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide (CID 53282333) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide is CC(C)c1ccc(NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide?
The InChIKey is RDHKUQNZSXXSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)16-6-8-17(9-7-16)22-21(24)5-4-12-23(29(3,25)26)18-10-11-19-20(13-18)28-14-27-19/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,22,24).
What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide?
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 418.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 53282333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).