N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide

C12H22N4O2S2 — CID 71800896

IUPACN,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(CSc2nccn2C)CC1
InChIInChI=1S/C12H22N4O2S2/c1-14(2)20(17,18)16-7-4-11(5-8-16)10-19-12-13-6-9-15(12)3/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyQQGIBFHLKKIZCX-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.03
Rot. Bonds5

About N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide

N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide (PubChem CID 71800896) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide
PubChem CID71800896
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC NameN,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(CSc2nccn2C)CC1
InChIInChI=1S/C12H22N4O2S2/c1-14(2)20(17,18)16-7-4-11(5-8-16)10-19-12-13-6-9-15(12)3/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyQQGIBFHLKKIZCX-UHFFFAOYSA-N
XLogP1.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-1-ylmethyl)-1-[3-(methylthio)propyl]piperidine
CID 56919351
(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium
CID 164673828
4-((1H-imidazol-1-yl)methyl)-N,N-dimethylpiperidine-1-sulfonamide
CID 71781100
4-((1H-imidazol-1-yl)methyl)-1-(cyclopropylsulfonyl)piperidine
CID 71781104
2-Isopropyl-1-[(1-mesyl-4-piperidyl)methyl]imidazole
CID 71781118
N-isopropyl-4-(((1-methyl-1H-imidazol-2-yl)thio)methyl)piperidine-1-carboxamide
CID 71800890
1-(cyclopropylsulfonyl)-4-(((1-methyl-1H-imidazol-2-yl)thio)methyl)piperidine
CID 71800903
4-(isobutylsulfonyl)-1-((1-methyl-1H-imidazol-4-yl)sulfonyl)piperidine
CID 76148528
1-[2-(2-Methylsulfonylimidazol-1-yl)ethyl]piperidine
CID 71864697
1-[3-(2-Methylsulfonylimidazol-1-yl)propyl]piperidine
CID 86800960
4-(3-Imidazol-1-ylpropyl)-1-(2-methylprop-2-enylsulfonyl)piperidine
CID 132384436
(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
CID 169128313

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide (CID 71800896) is N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(CSc2nccn2C)CC1.
What is the InChIKey of N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide?
The InChIKey is QQGIBFHLKKIZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-14(2)20(17,18)16-7-4-11(5-8-16)10-19-12-13-6-9-15(12)3/h6,9,11H,4-5,7-8,10H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide?
N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide has a molecular weight of 318.47 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-sulfonamide is sourced from PubChem (CID 71800896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).