N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

C14H19NO5S — CID 95625359

IUPACN-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO5S/c1-4-21(17,18)8-10(2)15(3)14(16)11-5-6-12-13(7-11)20-9-19-12/h5-7,10H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyNBFQBEMMDOJDFH-JTQLQIEISA-N
MW313.38 g/mol
LogP1.31
Rot. Bonds5

About N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 95625359) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID95625359
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCCS(=O)(=O)C[C@H](C)N(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO5S/c1-4-21(17,18)8-10(2)15(3)14(16)11-5-6-12-13(7-11)20-9-19-12/h5-7,10H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyNBFQBEMMDOJDFH-JTQLQIEISA-N
XLogP1.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-ethylsulfonylpropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 56805506
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54992436
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-3-(propanoylamino)benzamide
CID 95625344

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 95625359) is N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is CCS(=O)(=O)C[C@H](C)N(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is NBFQBEMMDOJDFH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-21(17,18)8-10(2)15(3)14(16)11-5-6-12-13(7-11)20-9-19-12/h5-7,10H,4,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-ethylsulfonylpropan-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 95625359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).