methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide

C20H28N2O6S3 — CID 3087197

IUPACmethanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCc3cccs3)CC2)cc1.CS(=O)(=O)O
InChIInChI=1S/C19H24N2O3S2.CH4O3S/c1-26(23,24)20-17-6-4-15(5-7-17)19(22)16-8-11-21(12-9-16)13-10-18-3-2-14-25-18;1-5(2,3)4/h2-7,14,16,20H,8-13H2,1H3;1H3,(H,2,3,4)
InChIKeyUJSKCWSSDLEZLM-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.76
Rot. Bonds7

About methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide

methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide (PubChem CID 3087197) has the molecular formula C20H28N2O6S3 and a molecular weight of 488.65 g/mol. Its IUPAC name is methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Namemethanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
PubChem CID3087197
Molecular FormulaC20H28N2O6S3
Molecular Weight488.65 g/mol
Exact Mass488.11
IUPAC Namemethanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCc3cccs3)CC2)cc1.CS(=O)(=O)O
InChIInChI=1S/C19H24N2O3S2.CH4O3S/c1-26(23,24)20-17-6-4-15(5-7-17)19(22)16-8-11-21(12-9-16)13-10-18-3-2-14-25-18;1-5(2,3)4/h2-7,14,16,20H,8-13H2,1H3;1H3,(H,2,3,4)
InChIKeyUJSKCWSSDLEZLM-UHFFFAOYSA-N
XLogP2.76
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide (CID 3087197) is methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCc3cccs3)CC2)cc1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide?
The InChIKey is UJSKCWSSDLEZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2.CH4O3S/c1-26(23,24)20-17-6-4-15(5-7-17)19(22)16-8-11-21(12-9-16)13-10-18-3-2-14-25-18;1-5(2,3)4/h2-7,14,16,20H,8-13H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide?
methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide has a molecular weight of 488.65 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 3087197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).