N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride

C13H22ClN3O4S2 — CID 120999310

IUPACN,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)C1.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-10-8-12(4-5-13(10)21(17,18)15-3)22(19,20)16-7-6-11(9-16)14-2;/h4-5,8,11,14-15H,6-7,9H2,1-3H3;1H
InChIKeyCQHKHMRQMKGEQA-UHFFFAOYSA-N
MW383.92 g/mol
LogP0.31
Rot. Bonds5

About N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride

N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride (PubChem CID 120999310) has the molecular formula C13H22ClN3O4S2 and a molecular weight of 383.92 g/mol. Its IUPAC name is N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
PubChem CID120999310
Molecular FormulaC13H22ClN3O4S2
Molecular Weight383.92 g/mol
Exact Mass383.07
IUPAC NameN,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)C1.Cl
InChIInChI=1S/C13H21N3O4S2.ClH/c1-10-8-12(4-5-13(10)21(17,18)15-3)22(19,20)16-7-6-11(9-16)14-2;/h4-5,8,11,14-15H,6-7,9H2,1-3H3;1H
InChIKeyCQHKHMRQMKGEQA-UHFFFAOYSA-N
XLogP0.31
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,2-dimethyl-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 120875001
1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120660318
N-methyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119963029
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300298
4-(2,3-dimethylpiperazin-1-yl)sulfonyl-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 120876566
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963008
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963067
4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 120999652
1-N,2-dimethyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
CID 120874426
N-methyl-1-(3-methylsulfanylphenyl)sulfonylpyrrolidin-3-amine
CID 120999241
1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120714488

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The IUPAC name of N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride (CID 120999310) is N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride is CNC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)C1.Cl.
What is the InChIKey of N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
The InChIKey is CQHKHMRQMKGEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2.ClH/c1-10-8-12(4-5-13(10)21(17,18)15-3)22(19,20)16-7-6-11(9-16)14-2;/h4-5,8,11,14-15H,6-7,9H2,1-3H3;1H.
What are the key properties of N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride?
N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120999310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).