N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide

C18H24N3O3S2+ — CID 9180500

IUPACN,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1
InChIInChI=1S/C18H23N3O3S2/c1-19(2)26(23,24)17-5-3-4-16(12-17)18(22)21-9-7-20(8-10-21)13-15-6-11-25-14-15/h3-6,11-12,14H,7-10,13H2,1-2H3/p+1
InChIKeyKERDZOHEBOBGHN-UHFFFAOYSA-O
MW394.54 g/mol
LogP0.54
Rot. Bonds5

About N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide

N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide (PubChem CID 9180500) has the molecular formula C18H24N3O3S2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
PubChem CID9180500
Molecular FormulaC18H24N3O3S2+
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC NameN,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1
InChIInChI=1S/C18H23N3O3S2/c1-19(2)26(23,24)17-5-3-4-16(12-17)18(22)21-9-7-20(8-10-21)13-15-6-11-25-14-15/h3-6,11-12,14H,7-10,13H2,1-2H3/p+1
InChIKeyKERDZOHEBOBGHN-UHFFFAOYSA-O
XLogP0.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9181661
(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180582
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181425
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
3-(pyrrolidine-1-carbonyl)-N-(1-thiophen-3-ylpropan-2-yl)benzenesulfonamide
CID 47956493
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
N,N-dimethyl-3-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 9228437
2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9181394
[3-(dimethylamino)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 35438430
(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591
N,N-dimethyl-3-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 51293136
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide (CID 9180500) is N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)c1.
What is the InChIKey of N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
The InChIKey is KERDZOHEBOBGHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S2/c1-19(2)26(23,24)17-5-3-4-16(12-17)18(22)21-9-7-20(8-10-21)13-15-6-11-25-14-15/h3-6,11-12,14H,7-10,13H2,1-2H3/p+1.
What are the key properties of N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide has a molecular weight of 394.54 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 9180500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).