(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide

C21H26N2O7S — CID 125073598

IUPAC(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(OC)c(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O7S/c1-14(21(24)22-12-16-13-29-19-7-5-6-8-20(19)30-16)23(31(4,25)26)17-11-15(27-2)9-10-18(17)28-3/h5-11,14,16H,12-13H2,1-4H3,(H,22,24)/t14-,16-/m0/s1
InChIKeyJHKJKKQSAMDQRG-HOCLYGCPSA-N
MW450.51 g/mol
LogP1.81
Rot. Bonds8

About (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125073598) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
PubChem CID125073598
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(OC)c(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O7S/c1-14(21(24)22-12-16-13-29-19-7-5-6-8-20(19)30-16)23(31(4,25)26)17-11-15(27-2)9-10-18(17)28-3/h5-11,14,16H,12-13H2,1-4H3,(H,22,24)/t14-,16-/m0/s1
InChIKeyJHKJKKQSAMDQRG-HOCLYGCPSA-N
XLogP1.81
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 125076312
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
CID 133250508
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125075136
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 125073989
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076701
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218878
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide (CID 125073598) is (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide is COc1ccc(OC)c(N([C@@H](C)C(=O)NC[C@H]2COc3ccccc3O2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is JHKJKKQSAMDQRG-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-14(21(24)22-12-16-13-29-19-7-5-6-8-20(19)30-16)23(31(4,25)26)17-11-15(27-2)9-10-18(17)28-3/h5-11,14,16H,12-13H2,1-4H3,(H,22,24)/t14-,16-/m0/s1.
What are the key properties of (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 450.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125073598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).