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

C20H24N2O5S — CID 125075136

IUPAC(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1cccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-14-7-6-8-16(11-14)22(28(3,24)25)15(2)20(23)21-12-17-13-26-18-9-4-5-10-19(18)27-17/h4-11,15,17H,12-13H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
InChIKeyQANLRKMOYFBBQL-NVXWUHKLSA-N
MW404.49 g/mol
LogP2.11
Rot. Bonds6

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

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125075136) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125075136
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1cccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-14-7-6-8-16(11-14)22(28(3,24)25)15(2)20(23)21-12-17-13-26-18-9-4-5-10-19(18)27-17/h4-11,15,17H,12-13H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
InChIKeyQANLRKMOYFBBQL-NVXWUHKLSA-N
XLogP2.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 100581894
(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
(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
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125073598
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100576988
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 125074613
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100579101
2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250615
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methylphenoxy)butanamide
CID 100580158

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (CID 125075136) is (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is Cc1cccc(N([C@H](C)C(=O)NC[C@@H]2COc3ccccc3O2)S(C)(=O)=O)c1.
What is the InChIKey of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is QANLRKMOYFBBQL-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-7-6-8-16(11-14)22(28(3,24)25)15(2)20(23)21-12-17-13-26-18-9-4-5-10-19(18)27-17/h4-11,15,17H,12-13H2,1-3H3,(H,21,23)/t15-,17-/m1/s1.
What are the key properties of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 404.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125075136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).