methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate

C17H21N3O4S2 — CID 121108182

IUPACmethyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H21N3O4S2/c1-24-17(21)16-15(6-11-25-16)26(22,23)19-12-13-4-9-20(10-5-13)14-2-7-18-8-3-14/h2-3,6-8,11,13,19H,4-5,9-10,12H2,1H3
InChIKeyFWHQAWYZFKZWLT-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.12
Rot. Bonds6

About methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate

methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate (PubChem CID 121108182) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate
PubChem CID121108182
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Namemethyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H21N3O4S2/c1-24-17(21)16-15(6-11-25-16)26(22,23)19-12-13-4-9-20(10-5-13)14-2-7-18-8-3-14/h2-3,6-8,11,13,19H,4-5,9-10,12H2,1H3
InChIKeyFWHQAWYZFKZWLT-UHFFFAOYSA-N
XLogP2.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108144
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108130
2-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108159
methyl 3-[[(2S)-2-(4-phenylpiperazin-1-yl)propyl]sulfamoyl]thiophene-2-carboxylate
CID 39663609
3-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 86263506
2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108163
methyl 3-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]thiophene-2-carboxylate
CID 18148668
2-hydroxy-3-[(2-methoxycarbonylthiophen-3-yl)sulfonylamino]propanoic acid
CID 66166894
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
CID 16813267
methyl 3-[(2-methyl-2-piperidin-1-ylpropyl)sulfamoyl]thiophene-2-carboxylate;hydrochloride
CID 42926829

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate (CID 121108182) is methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC1CCN(c2ccncc2)CC1.
What is the InChIKey of methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is FWHQAWYZFKZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-24-17(21)16-15(6-11-25-16)26(22,23)19-12-13-4-9-20(10-5-13)14-2-7-18-8-3-14/h2-3,6-8,11,13,19H,4-5,9-10,12H2,1H3.
What are the key properties of methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-pyridin-4-ylpiperidin-4-yl)methylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 121108182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).