N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide

C19H22N3O5S+ — CID 2712580

IUPACN-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-21-8-10-22(11-9-21)28(24,25)16-5-3-15(4-6-16)20-19(23)14-2-7-17-18(12-14)27-13-26-17/h2-7,12H,8-11,13H2,1H3,(H,20,23)/p+1
InChIKeyKDZAFXWTMWUWBT-UHFFFAOYSA-O
MW404.47 g/mol
LogP0.19
Rot. Bonds4

About N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2712580) has the molecular formula C19H22N3O5S+ and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2712580
Molecular FormulaC19H22N3O5S+
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC NameN-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-21-8-10-22(11-9-21)28(24,25)16-5-3-15(4-6-16)20-19(23)14-2-7-17-18(12-14)27-13-26-17/h2-7,12H,8-11,13H2,1H3,(H,20,23)/p+1
InChIKeyKDZAFXWTMWUWBT-UHFFFAOYSA-O
XLogP0.19
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 6970253
N-(4-ethylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 110793125
N-(1,3-benzodioxol-5-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2634707
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 7234238
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 29043662
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
N-[4-(butylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 2186552

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide (CID 2712580) is N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide is C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KDZAFXWTMWUWBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O5S/c1-21-8-10-22(11-9-21)28(24,25)16-5-3-15(4-6-16)20-19(23)14-2-7-17-18(12-14)27-13-26-17/h2-7,12H,8-11,13H2,1H3,(H,20,23)/p+1.
What are the key properties of N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2712580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).