N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide

C18H20N2O6S — CID 119618224

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
SMILESCOc1ccc(S(=O)(=O)CC(C)C(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C18H20N2O6S/c1-11(9-27(22,23)13-5-3-12(24-2)4-6-13)18(21)20-15-8-17-16(7-14(15)19)25-10-26-17/h3-8,11H,9-10,19H2,1-2H3,(H,20,21)
InChIKeyBJURSFGSCKGGJH-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.05
Rot. Bonds6

About N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide

N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide (PubChem CID 119618224) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
PubChem CID119618224
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
SMILESCOc1ccc(S(=O)(=O)CC(C)C(=O)Nc2cc3c(cc2N)OCO3)cc1
InChIInChI=1S/C18H20N2O6S/c1-11(9-27(22,23)13-5-3-12(24-2)4-6-13)18(21)20-15-8-17-16(7-14(15)19)25-10-26-17/h3-8,11H,9-10,19H2,1-2H3,(H,20,21)
InChIKeyBJURSFGSCKGGJH-UHFFFAOYSA-N
XLogP2.05
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-methylphenyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 120569069
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
N-(6-amino-1,3-benzodioxol-5-yl)-3-cyclopentyl-2-methylpropanamide;hydrochloride
CID 119618365
(2R)-2-[[3-(4-methoxyphenyl)sulfonyl-2-methylpropanoyl]amino]propanoic acid
CID 119370188
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
N-(2-amino-1-cyclopropylethyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119613885
(2S)-N-(2-amino-4-methoxyphenyl)-2-methylbutanamide
CID 40788880
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618694
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide (CID 119618224) is N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide is COc1ccc(S(=O)(=O)CC(C)C(=O)Nc2cc3c(cc2N)OCO3)cc1.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide?
The InChIKey is BJURSFGSCKGGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-11(9-27(22,23)13-5-3-12(24-2)4-6-13)18(21)20-15-8-17-16(7-14(15)19)25-10-26-17/h3-8,11H,9-10,19H2,1-2H3,(H,20,21).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide?
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide has a molecular weight of 392.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide is sourced from PubChem (CID 119618224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).