(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C19H22N2O6S — CID 51422980

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O6S/c1-13(21(28(3,23)24)15-5-7-16(25-2)8-6-15)19(22)20-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13H,11-12H2,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyWRVNHEUGLOJICX-CYBMUJFWSA-N
MW406.46 g/mol
LogP1.89
Rot. Bonds7

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 51422980) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID51422980
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O6S/c1-13(21(28(3,23)24)15-5-7-16(25-2)8-6-15)19(22)20-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13H,11-12H2,1-3H3,(H,20,22)/t13-/m1/s1
InChIKeyWRVNHEUGLOJICX-CYBMUJFWSA-N
XLogP1.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
2-(4-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218780
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
N-[(4-chlorophenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 3715471
N-[(2,5-diethylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 133202204
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132666622
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 132669261
(2S)-N-[(3-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94013320
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 99130827

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 51422980) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@H](C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is WRVNHEUGLOJICX-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13(21(28(3,23)24)15-5-7-16(25-2)8-6-15)19(22)20-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13H,11-12H2,1-3H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 406.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 51422980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).