methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate

C22H28N2O5S2 — CID 34085408

IUPACmethyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2cccs2)C(C)C)CC1
InChIInChI=1S/C22H28N2O5S2/c1-15(2)20(18-8-6-14-30-18)23-21(25)16-10-12-24(13-11-16)31(27,28)19-9-5-4-7-17(19)22(26)29-3/h4-9,14-16,20H,10-13H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyAALTWEQJXDGEBR-HXUWFJFHSA-N
MW464.61 g/mol
LogP3.45
Rot. Bonds7

About methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 34085408) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID34085408
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Namemethyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2cccs2)C(C)C)CC1
InChIInChI=1S/C22H28N2O5S2/c1-15(2)20(18-8-6-14-30-18)23-21(25)16-10-12-24(13-11-16)31(27,28)19-9-5-4-7-17(19)22(26)29-3/h4-9,14-16,20H,10-13H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyAALTWEQJXDGEBR-HXUWFJFHSA-N
XLogP3.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

N-(2-methyl-1-thiophen-2-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 17462186
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39966547
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55579519
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 55661869
methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 42896915
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
N-[(2S)-3-methylbutan-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27511485
N-[1-(4-chlorophenyl)-2-methylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 46693048
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 34085408) is methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2cccs2)C(C)C)CC1.
What is the InChIKey of methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is AALTWEQJXDGEBR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-15(2)20(18-8-6-14-30-18)23-21(25)16-10-12-24(13-11-16)31(27,28)19-9-5-4-7-17(19)22(26)29-3/h4-9,14-16,20H,10-13H2,1-3H3,(H,23,25)/t20-/m1/s1.
What are the key properties of methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 464.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 34085408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).