N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide

C12H19N3O4S2 — CID 119961539

IUPACN,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C12H19N3O4S2/c1-14(2)20(16,17)11-4-3-5-12(10-11)21(18,19)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3
InChIKeyQJRDDOIPGZGYAO-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.47
Rot. Bonds4

About N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide

N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide (PubChem CID 119961539) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
PubChem CID119961539
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC NameN,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C12H19N3O4S2/c1-14(2)20(16,17)11-4-3-5-12(10-11)21(18,19)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3
InChIKeyQJRDDOIPGZGYAO-UHFFFAOYSA-N
XLogP-0.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 119974672
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578
N,N-dimethyl-3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 119960974
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide (CID 119961539) is N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is QJRDDOIPGZGYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-14(2)20(16,17)11-4-3-5-12(10-11)21(18,19)15-8-6-13-7-9-15/h3-5,10,13H,6-9H2,1-2H3.
What are the key properties of N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide?
N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 333.44 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 119961539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).