methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C11H16N2O4S — CID 6625945

IUPACmethyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10-7-9(8-12-10)18(15,16)13-5-3-2-4-6-13/h7-8,12H,2-6H2,1H3
InChIKeyBMSNRNICAXWDOF-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.98
Rot. Bonds3

About methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 6625945) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID6625945
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10-7-9(8-12-10)18(15,16)13-5-3-2-4-6-13/h7-8,12H,2-6H2,1H3
InChIKeyBMSNRNICAXWDOF-UHFFFAOYSA-N
XLogP0.98
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 6625945) is methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1.
What is the InChIKey of methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is BMSNRNICAXWDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-11(14)10-7-9(8-12-10)18(15,16)13-5-3-2-4-6-13/h7-8,12H,2-6H2,1H3.
What are the key properties of methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).