(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

C24H32N2O6S — CID 28578676

IUPAC(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C24H32N2O6S/c1-16(2)14-21(18-6-9-20(30-4)10-7-18)25-24(27)17(3)26(33(5,28)29)19-8-11-22-23(15-19)32-13-12-31-22/h6-11,15-17,21H,12-14H2,1-5H3,(H,25,27)/t17-,21+/m0/s1
InChIKeyDRIPKXHHPWLBPS-LAUBAEHRSA-N
MW476.60 g/mol
LogP3.52
Rot. Bonds9

About (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (PubChem CID 28578676) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
PubChem CID28578676
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
SMILESCOc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C24H32N2O6S/c1-16(2)14-21(18-6-9-20(30-4)10-7-18)25-24(27)17(3)26(33(5,28)29)19-8-11-22-23(15-19)32-13-12-31-22/h6-11,15-17,21H,12-14H2,1-5H3,(H,25,27)/t17-,21+/m0/s1
InChIKeyDRIPKXHHPWLBPS-LAUBAEHRSA-N
XLogP3.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide 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

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28567008
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
2-(3-fluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 132670809
(2R)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951886
(2R)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 99951888
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
N-[1-(3,4-dimethylphenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132665796
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94012081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide (CID 28578676) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
The InChIKey is DRIPKXHHPWLBPS-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H32N2O6S/c1-16(2)14-21(18-6-9-20(30-4)10-7-18)25-24(27)17(3)26(33(5,28)29)19-8-11-22-23(15-19)32-13-12-31-22/h6-11,15-17,21H,12-14H2,1-5H3,(H,25,27)/t17-,21+/m0/s1.
What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide?
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide has a molecular weight of 476.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide is sourced from PubChem (CID 28578676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).