3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide

C14H18N4O4S2 — CID 55627731

IUPAC3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cn1
InChIInChI=1S/C14H18N4O4S2/c1-18(2)14-7-6-11(9-16-14)10-17-24(21,22)13-5-3-4-12(8-13)23(15,19)20/h3-9,17H,10H2,1-2H3,(H2,15,19,20)
InChIKeyIKXWGPMIYJKXFL-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.27
Rot. Bonds6

About 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide

3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide (PubChem CID 55627731) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide
PubChem CID55627731
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Name3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cn1
InChIInChI=1S/C14H18N4O4S2/c1-18(2)14-7-6-11(9-16-14)10-17-24(21,22)13-5-3-4-12(8-13)23(15,19)20/h3-9,17H,10H2,1-2H3,(H2,15,19,20)
InChIKeyIKXWGPMIYJKXFL-UHFFFAOYSA-N
XLogP0.27
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide
CID 55913757
3-chloro-4-(difluoromethoxy)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzenesulfonamide
CID 55681797
4-N-[[2-(dimethylamino)-4-pyridinyl]methyl]benzene-1,4-disulfonamide
CID 55642208
3-N-[(6-methoxynaphthalen-2-yl)methyl]benzene-1,3-disulfonamide
CID 31109957
N-[[6-(diethylamino)-3-pyridinyl]methyl]naphthalene-2-sulfonamide
CID 55729077
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 55627601
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-methoxynaphthalene-1-sulfonamide
CID 55691585
4-(aminomethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 63008707
3-[[[6-[3-[6-(dimethylamino)-3-pyridinyl]anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 67324953
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 55642240
3-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]benzene-1,3-disulfonamide
CID 55512101
N-[3-(2-aminoethylsulfamoyl)phenyl]-6-(dimethylamino)pyridine-3-carboxamide
CID 119465589

Frequently Asked Questions

What is the IUPAC name of 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide (CID 55627731) is 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide is CN(C)c1ccc(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cn1.
What is the InChIKey of 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide?
The InChIKey is IKXWGPMIYJKXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-18(2)14-7-6-11(9-16-14)10-17-24(21,22)13-5-3-4-12(8-13)23(15,19)20/h3-9,17H,10H2,1-2H3,(H2,15,19,20).
What are the key properties of 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide?
3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide has a molecular weight of 370.46 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55627731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).