[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium

C21H30N3O3S+ — CID 8947695

IUPAC[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H29N3O3S/c1-5-24(6-2)16-18-12-10-17(11-13-18)15-22-21(25)19-8-7-9-20(14-19)28(26,27)23(3)4/h7-14H,5-6,15-16H2,1-4H3,(H,22,25)/p+1
InChIKeyWHOKRAJTIZQOGO-UHFFFAOYSA-O
MW404.56 g/mol
LogP1.29
Rot. Bonds9

About [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium

[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium (PubChem CID 8947695) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
PubChem CID8947695
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H29N3O3S/c1-5-24(6-2)16-18-12-10-17(11-13-18)15-22-21(25)19-8-7-9-20(14-19)28(26,27)23(3)4/h7-14H,5-6,15-16H2,1-4H3,(H,22,25)/p+1
InChIKeyWHOKRAJTIZQOGO-UHFFFAOYSA-O
XLogP1.29
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
3-(dimethylsulfamoyl)-N-[2-[[4-(ethoxymethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 30873014
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562
3-(dimethylsulfamoyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 100626204
[4-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 9194509
N-benzyl-2-[[3-(dimethylsulfamoyl)benzoyl]amino]benzamide
CID 100624742
3-(dimethylsulfamoyl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 55902266
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
CID 26454671
N-[2-(diethylamino)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 43007092
[2-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 9073364
3-(dimethylsulfamoyl)-N-[2-(4-ethylanilino)-2-oxoethyl]benzamide
CID 8623572

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium (CID 8947695) is [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is WHOKRAJTIZQOGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-5-24(6-2)16-18-12-10-17(11-13-18)15-22-21(25)19-8-7-9-20(14-19)28(26,27)23(3)4/h7-14H,5-6,15-16H2,1-4H3,(H,22,25)/p+1.
What are the key properties of [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium?
[4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 404.56 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(dimethylsulfamoyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 8947695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).