N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide

C18H20N2O6S — CID 132659567

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(N(C(C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C18H20N2O6S/c1-12(18(21)19-13-7-8-16-17(9-13)26-11-25-16)20(27(3,22)23)14-5-4-6-15(10-14)24-2/h4-10,12H,11H2,1-3H3,(H,19,21)
InChIKeyKWXRAEWFRLKVGK-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide

N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 132659567) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID132659567
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1cccc(N(C(C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C18H20N2O6S/c1-12(18(21)19-13-7-8-16-17(9-13)26-11-25-16)20(27(3,22)23)14-5-4-6-15(10-14)24-2/h4-10,12H,11H2,1-3H3,(H,19,21)
InChIKeyKWXRAEWFRLKVGK-UHFFFAOYSA-N
XLogP2.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125072382
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 132673880
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
2-(4-ethyl-N-methylsulfonylanilino)-N-(3-methoxyphenyl)propanamide
CID 132656595
N-(2,4-dimethylphenyl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132656635
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
2-[2-(3-methoxy-N-methylsulfonylanilino)propanoylamino]-N-propan-2-ylbenzamide
CID 132670001
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
N-benzhydryl-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132671548
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1003077
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 51422980

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide (CID 132659567) is N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide is COc1cccc(N(C(C)C(=O)Nc2ccc3c(c2)OCO3)S(C)(=O)=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is KWXRAEWFRLKVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12(18(21)19-13-7-8-16-17(9-13)26-11-25-16)20(27(3,22)23)14-5-4-6-15(10-14)24-2/h4-10,12H,11H2,1-3H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide?
N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 392.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 132659567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).