(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

C20H22Cl2N2O5S — CID 125063135

IUPAC(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22Cl2N2O5S/c1-12(14-4-5-18-19(8-14)29-7-6-28-18)23-20(25)13(2)24(30(3,26)27)17-10-15(21)9-16(22)11-17/h4-5,8-13H,6-7H2,1-3H3,(H,23,25)/t12-,13-/m0/s1
InChIKeyHXTHNHVAFCKZPV-STQMWFEESA-N
MW473.38 g/mol
LogP3.80
Rot. Bonds6

About (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (PubChem CID 125063135) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
PubChem CID125063135
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Name(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H22Cl2N2O5S/c1-12(14-4-5-18-19(8-14)29-7-6-28-18)23-20(25)13(2)24(30(3,26)27)17-10-15(21)9-16(22)11-17/h4-5,8-13H,6-7H2,1-3H3,(H,23,25)/t12-,13-/m0/s1
InChIKeyHXTHNHVAFCKZPV-STQMWFEESA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230538
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 125063555
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 132673428
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125074003
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-methylpropanamide
CID 42561229
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230542
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 132672819
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 132672818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide (CID 125063135) is (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is C[C@H](NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
The InChIKey is HXTHNHVAFCKZPV-STQMWFEESA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-12(14-4-5-18-19(8-14)29-7-6-28-18)23-20(25)13(2)24(30(3,26)27)17-10-15(21)9-16(22)11-17/h4-5,8-13H,6-7H2,1-3H3,(H,23,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide?
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide has a molecular weight of 473.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide is sourced from PubChem (CID 125063135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).