methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate

C17H27N3O4S — CID 95176876

IUPACmethyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(S(=O)(=O)N(C)[C@@H](C)C2CC2)CC1
InChIInChI=1S/C17H27N3O4S/c1-13(14-6-7-14)18(2)25(22,23)19-11-8-15(9-12-19)20-10-4-5-16(20)17(21)24-3/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyUMSHQEANOOOAPD-ZDUSSCGKSA-N
MW369.49 g/mol
LogP1.89
Rot. Bonds6

About methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate

methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate (PubChem CID 95176876) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate
PubChem CID95176876
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Namemethyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(S(=O)(=O)N(C)[C@@H](C)C2CC2)CC1
InChIInChI=1S/C17H27N3O4S/c1-13(14-6-7-14)18(2)25(22,23)19-11-8-15(9-12-19)20-10-4-5-16(20)17(21)24-3/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyUMSHQEANOOOAPD-ZDUSSCGKSA-N
XLogP1.89
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate (CID 95176876) is methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate is COC(=O)c1cccn1C1CCN(S(=O)(=O)N(C)[C@@H](C)C2CC2)CC1.
What is the InChIKey of methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate?
The InChIKey is UMSHQEANOOOAPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-13(14-6-7-14)18(2)25(22,23)19-11-8-15(9-12-19)20-10-4-5-16(20)17(21)24-3/h4-5,10,13-15H,6-9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate?
methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[[(1S)-1-cyclopropylethyl]-methylsulfamoyl]piperidin-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 95176876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).