3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide

C21H19N3O5S — CID 139390989

IUPAC3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2cccnc2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5S/c1-14-4-5-16(21(25)23-12-15-3-2-8-22-11-15)9-18(14)24-30(26,27)17-6-7-19-20(10-17)29-13-28-19/h2-11,24H,12-13H2,1H3,(H,23,25)
InChIKeyQDMHHQGQHHHTMD-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.85
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide

3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 139390989) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID139390989
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)NCc2cccnc2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5S/c1-14-4-5-16(21(25)23-12-15-3-2-8-22-11-15)9-18(14)24-30(26,27)17-6-7-19-20(10-17)29-13-28-19/h2-11,24H,12-13H2,1H3,(H,23,25)
InChIKeyQDMHHQGQHHHTMD-UHFFFAOYSA-N
XLogP2.85
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-(4-Methoxyphenylsulfonyl)-2,3-dihydro-1H-indol-7-yl)isonicotinamide
CID 16215971
4-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70572703
3-[(4-methoxyphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390930
3-[(4-ethoxyphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390939
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 148499896
4-[[(3-methoxyphenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 984439
5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxy-N-(2-pyridin-2-ylethyl)benzamide
CID 2595507
N-(3,4-Dimethoxybenzenesulfonyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 6624915
3-[(4-methoxyphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 24979468
3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 139390967
(E)-N-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 90407378
4-{[(4-methoxyphenyl)sulfonyl](methyl)amino}-N-(pyridin-4-ylmethyl)benzamide
CID 2223146

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 139390989) is 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C(=O)NCc2cccnc2)cc1NS(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is QDMHHQGQHHHTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-14-4-5-16(21(25)23-12-15-3-2-8-22-11-15)9-18(14)24-30(26,27)17-6-7-19-20(10-17)29-13-28-19/h2-11,24H,12-13H2,1H3,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide?
3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 425.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 139390989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).