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

C23H30N2O5S — CID 53287778

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
SMILESCCC(NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O5S/c1-4-20(18-9-7-17(2)8-10-18)24-23(26)6-5-13-25(31(3,27)28)19-11-12-21-22(16-19)30-15-14-29-21/h7-12,16,20H,4-6,13-15H2,1-3H3,(H,24,26)
InChIKeyISDLALFNMDBOHO-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.58
Rot. Bonds9

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide (PubChem CID 53287778) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
PubChem CID53287778
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide
SMILESCCC(NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O5S/c1-4-20(18-9-7-17(2)8-10-18)24-23(26)6-5-13-25(31(3,27)28)19-11-12-21-22(16-19)30-15-14-29-21/h7-12,16,20H,4-6,13-15H2,1-3H3,(H,24,26)
InChIKeyISDLALFNMDBOHO-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 43905927
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132665209
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
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132669081
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133230308
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoic acid
CID 91671468
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132684855
(2R)-N-[(2R)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100686291
(2S)-N-[(2S)-butan-2-yl]-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125096109
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenoxy)propan-2-yl]butanamide
CID 133210352

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide (CID 53287778) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide is CCC(NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide?
The InChIKey is ISDLALFNMDBOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-20(18-9-7-17(2)8-10-18)24-23(26)6-5-13-25(31(3,27)28)19-11-12-21-22(16-19)30-15-14-29-21/h7-12,16,20H,4-6,13-15H2,1-3H3,(H,24,26).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-methylphenyl)propyl]butanamide has a molecular weight of 446.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methylphenyl)propyl]butanamide is sourced from PubChem (CID 53287778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).