(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

C22H28N2O5S — CID 125064113

IUPAC(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H28N2O5S/c1-14-6-8-19(12-15(14)2)24(30(5,26)27)17(4)22(25)23-16(3)18-7-9-20-21(13-18)29-11-10-28-20/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyWVTNGPXJKOUAIN-SJORKVTESA-N
MW432.54 g/mol
LogP3.11
Rot. Bonds6

About (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 125064113) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID125064113
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H28N2O5S/c1-14-6-8-19(12-15(14)2)24(30(5,26)27)17(4)22(25)23-16(3)18-7-9-20-21(13-18)29-11-10-28-20/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyWVTNGPXJKOUAIN-SJORKVTESA-N
XLogP3.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 125063135
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 125063555
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2R)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125081372
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132658890
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(R)-(2-methylphenyl)-phenylmethyl]propanamide
CID 93172718
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 28578676

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide (CID 125064113) is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is Cc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is WVTNGPXJKOUAIN-SJORKVTESA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-14-6-8-19(12-15(14)2)24(30(5,26)27)17(4)22(25)23-16(3)18-7-9-20-21(13-18)29-11-10-28-20/h6-9,12-13,16-17H,10-11H2,1-5H3,(H,23,25)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 432.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125064113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).