N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide

C19H22N2O5S — CID 113068867

IUPACN-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C)c(N(CCNC(=O)c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O5S/c1-13-4-5-14(2)16(10-13)21(27(3,23)24)9-8-20-19(22)15-6-7-17-18(11-15)26-12-25-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyNSOYDYKQKFSMCI-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.23
Rot. Bonds6

About N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113068867) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113068867
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(C)c(N(CCNC(=O)c2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O5S/c1-13-4-5-14(2)16(10-13)21(27(3,23)24)9-8-20-19(22)15-6-7-17-18(11-15)26-12-25-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyNSOYDYKQKFSMCI-UHFFFAOYSA-N
XLogP2.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
CID 113067217
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113065257
N-[2-(N-ethyl-2-methylanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46478529
3,4-dimethyl-N-[2-(2-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068544
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]ethyl]-2-methylbenzamide
CID 113071641
N-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113070047
N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113066849
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[6-hydroxyhexyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 57385284
3-chloro-N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068799
N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-3,4-dimethylbenzamide
CID 113068983

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 113068867) is N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(C)c(N(CCNC(=O)c2ccc3c(c2)OCO3)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NSOYDYKQKFSMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-4-5-14(2)16(10-13)21(27(3,23)24)9-8-20-19(22)15-6-7-17-18(11-15)26-12-25-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113068867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).