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

C19H21FN2O5S — CID 53282296

IUPAC4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21FN2O5S/c1-28(24,25)22(15-8-9-17-18(11-15)27-13-26-17)10-4-7-19(23)21-12-14-5-2-3-6-16(14)20/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H,21,23)
InChIKeyITVZOXZYPXMSEA-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.42
Rot. Bonds8

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 53282296) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID53282296
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21FN2O5S/c1-28(24,25)22(15-8-9-17-18(11-15)27-13-26-17)10-4-7-19(23)21-12-14-5-2-3-6-16(14)20/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H,21,23)
InChIKeyITVZOXZYPXMSEA-UHFFFAOYSA-N
XLogP2.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53280942
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250557
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100577711
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-cyclopropylbutanamide
CID 53282255
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]butanamide
CID 113071629
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2243415
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
CID 53282333
3-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113143416
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53287843
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 30390580

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide (CID 53282296) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)NCc1ccccc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is ITVZOXZYPXMSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-28(24,25)22(15-8-9-17-18(11-15)27-13-26-17)10-4-7-19(23)21-12-14-5-2-3-6-16(14)20/h2-3,5-6,8-9,11H,4,7,10,12-13H2,1H3,(H,21,23).
What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 408.45 g/mol, XLogP of 2.42, 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-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 53282296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).