1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride

C12H20ClN3O4S2 — CID 120998885

IUPAC1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1.Cl
InChIInChI=1S/C12H19N3O4S2.ClH/c1-13-20(16,17)11-2-4-12(5-3-11)21(18,19)15-10-6-8-14-9-7-10;/h2-5,10,13-15H,6-9H2,1H3;1H
InChIKeyFLABXRCAEMLCEZ-UHFFFAOYSA-N
MW369.90 g/mol
LogP0.05
Rot. Bonds5

About 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride

1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride (PubChem CID 120998885) has the molecular formula C12H20ClN3O4S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride.

Molecular Properties

Compound Name1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
PubChem CID120998885
Molecular FormulaC12H20ClN3O4S2
Molecular Weight369.90 g/mol
Exact Mass369.06
IUPAC Name1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1.Cl
InChIInChI=1S/C12H19N3O4S2.ClH/c1-13-20(16,17)11-2-4-12(5-3-11)21(18,19)15-10-6-8-14-9-7-10;/h2-5,10,13-15H,6-9H2,1H3;1H
InChIKeyFLABXRCAEMLCEZ-UHFFFAOYSA-N
XLogP0.05
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,2-dimethyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
CID 120874426
4-[(dimethylamino)methyl]-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120874458
4-cyclohexyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960370
N-piperidin-4-yl-4-propylbenzenesulfonamide
CID 43603347
4-butan-2-yl-N-piperidin-4-ylbenzenesulfonamide
CID 43603241
N-piperidin-4-yl-4-(2,2,2-trifluoroethyl)benzenesulfonamide;hydrochloride
CID 120706275
4-(dimethylsulfamoylamino)-N-piperidin-4-ylbenzenesulfonamide
CID 122571957
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
4-(2-ethylsulfonylethoxy)-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960520
3,4-dichloro-N-piperidin-4-ylbenzenesulfonamide
CID 28810999
N-piperidin-4-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 131870721
3-fluoro-4-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960633

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride?
The IUPAC name of 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride (CID 120998885) is 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride.
What is the SMILES notation for 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride?
The canonical SMILES for 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride is CNS(=O)(=O)c1ccc(S(=O)(=O)NC2CCNCC2)cc1.Cl.
What is the InChIKey of 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride?
The InChIKey is FLABXRCAEMLCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2.ClH/c1-13-20(16,17)11-2-4-12(5-3-11)21(18,19)15-10-6-8-14-9-7-10;/h2-5,10,13-15H,6-9H2,1H3;1H.
What are the key properties of 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride?
1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride has a molecular weight of 369.90 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride is sourced from PubChem (CID 120998885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).