4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide

C23H30N2O6S — CID 53287843

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1cccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1
InChIInChI=1S/C23H30N2O6S/c1-17(2)31-20-7-4-6-18(14-20)16-24-23(26)8-5-11-25(32(3,27)28)19-9-10-21-22(15-19)30-13-12-29-21/h4,6-7,9-10,14-15,17H,5,8,11-13,16H2,1-3H3,(H,24,26)
InChIKeyCAEOBYVVHXDTDA-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.11
Rot. Bonds10

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 53287843) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID53287843
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1cccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1
InChIInChI=1S/C23H30N2O6S/c1-17(2)31-20-7-4-6-18(14-20)16-24-23(26)8-5-11-25(32(3,27)28)19-9-10-21-22(15-19)30-13-12-29-21/h4,6-7,9-10,14-15,17H,5,8,11-13,16H2,1-3H3,(H,24,26)
InChIKeyCAEOBYVVHXDTDA-UHFFFAOYSA-N
XLogP3.11
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide 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

4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-methylphenyl)methyl]butanamide
CID 53287677
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286851
4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288065
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53288075
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylbutanamide
CID 53287608
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
N-[(3-ethoxyphenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 30398538
3-(1,3-benzodioxol-5-yl)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 53288815
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
CID 100551498
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide (CID 53287843) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide is CC(C)Oc1cccc(CNC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is CAEOBYVVHXDTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-17(2)31-20-7-4-6-18(14-20)16-24-23(26)8-5-11-25(32(3,27)28)19-9-10-21-22(15-19)30-13-12-29-21/h4,6-7,9-10,14-15,17H,5,8,11-13,16H2,1-3H3,(H,24,26).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 462.57 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 53287843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).