N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide

C19H22N2O5S — CID 110601253

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H22N2O5S/c1-13-4-6-15(11-18(13)27(23,24)21(2)3)19(22)20-9-8-14-5-7-16-17(10-14)26-12-25-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyGQRBHXLSDKDVOO-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.95
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide (PubChem CID 110601253) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
PubChem CID110601253
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H22N2O5S/c1-13-4-6-15(11-18(13)27(23,24)21(2)3)19(22)20-9-8-14-5-7-16-17(10-14)26-12-25-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22)
InChIKeyGQRBHXLSDKDVOO-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(dimethylsulfamoyl)benzamide
CID 7927529
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(diethylsulfamoyl)-4-methoxybenzamide
CID 18159614
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide
CID 110295859
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
3-(dimethylsulfamoyl)-N-[4-(4-fluorophenyl)butyl]-4-methylbenzamide
CID 110288744
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
3-(dimethylsulfamoyl)-4-methyl-N-pentylbenzamide
CID 110295894
3-(dimethylsulfamoyl)-4-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 110660579
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
CID 31550186
N-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-3-oxopropyl]-3-methylbenzamide
CID 18117738

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide (CID 110601253) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide?
The InChIKey is GQRBHXLSDKDVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-13-4-6-15(11-18(13)27(23,24)21(2)3)19(22)20-9-8-14-5-7-16-17(10-14)26-12-25-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide has a molecular weight of 390.46 g/mol, XLogP of 1.95, 6 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-yl)ethyl]-3-(dimethylsulfamoyl)-4-methylbenzamide is sourced from PubChem (CID 110601253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).