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

C24H32N2O6S — CID 133210352

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
SMILESCc1ccc(OCC(C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H32N2O6S/c1-17-7-9-21(14-18(17)2)32-16-19(3)25-24(27)6-5-11-26(33(4,28)29)20-8-10-22-23(15-20)31-13-12-30-22/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,25,27)
InChIKeyMOFPIJWUGPJDJI-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.20
Rot. Bonds10

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide (PubChem CID 133210352) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
PubChem CID133210352
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
SMILESCc1ccc(OCC(C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C24H32N2O6S/c1-17-7-9-21(14-18(17)2)32-16-19(3)25-24(27)6-5-11-26(33(4,28)29)20-8-10-22-23(15-20)31-13-12-30-22/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,25,27)
InChIKeyMOFPIJWUGPJDJI-UHFFFAOYSA-N
XLogP3.20
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2-methylphenoxy)propan-2-yl]butanamide
CID 132674380
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 100504765
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-[(2R)-4-methyl-4-phenylpentan-2-yl]butanamide
CID 100524193
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
CID 125042890
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30252600
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
CID 53287778
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 132671755
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide
CID 133219537
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]-N-propan-2-ylbenzamide
CID 100551498

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide (CID 133210352) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide is Cc1ccc(OCC(C)NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
The InChIKey is MOFPIJWUGPJDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-17-7-9-21(14-18(17)2)32-16-19(3)25-24(27)6-5-11-26(33(4,28)29)20-8-10-22-23(15-20)31-13-12-30-22/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,25,27).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide has a molecular weight of 476.60 g/mol, XLogP of 3.20, 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-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 133210352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).