N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

C19H22N2O5S — CID 113066849

IUPACN-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(c1ccccc1)N(CCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-14(15-6-4-3-5-7-15)21(27(2,23)24)11-10-20-19(22)16-8-9-17-18(12-16)26-13-25-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyYJAKFMJXBRRZBK-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.17
Rot. Bonds7

About N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113066849) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113066849
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(c1ccccc1)N(CCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-14(15-6-4-3-5-7-15)21(27(2,23)24)11-10-20-19(22)16-8-9-17-18(12-16)26-13-25-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyYJAKFMJXBRRZBK-UHFFFAOYSA-N
XLogP2.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(N-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 25395257
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113065257
N-[2-[methylsulfonyl(pyridin-2-ylmethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113067280
N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113068867
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113100241
N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-2-phenoxyacetamide
CID 113066843
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083

Frequently Asked Questions

What is the IUPAC name of N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 113066849) is N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is CC(c1ccccc1)N(CCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YJAKFMJXBRRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14(15-6-4-3-5-7-15)21(27(2,23)24)11-10-20-19(22)16-8-9-17-18(12-16)26-13-25-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113066849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).