N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide

C19H22N2O5S — CID 113067217

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN(Cc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-3-6-16(7-4-14)19(22)20-9-10-21(27(2,23)24)12-15-5-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyGTWXWZVGKDDPAN-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.92
Rot. Bonds7

About N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide (PubChem CID 113067217) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
PubChem CID113067217
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCN(Cc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-3-6-16(7-4-14)19(22)20-9-10-21(27(2,23)24)12-15-5-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyGTWXWZVGKDDPAN-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 2209187
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113065257
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
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-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-4-methylbenzamide
CID 113062950
2-methyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066750
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
2-ethyl-N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]butanamide
CID 113066757
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide (CID 113067217) is N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCN(Cc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide?
The InChIKey is GTWXWZVGKDDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-3-6-16(7-4-14)19(22)20-9-10-21(27(2,23)24)12-15-5-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide has a molecular weight of 390.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 113067217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).