methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate

C16H21NO6S2 — CID 1068215

IUPACmethyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC
InChIInChI=1S/C16H21NO6S2/c1-4-10-24(19,20)14-12-8-6-7-9-17(12)13(16(18)23-3)15(14)25(21,22)11-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyLXMLQBSGKGASAH-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.09
Rot. Bonds7

About methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate

methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate (PubChem CID 1068215) has the molecular formula C16H21NO6S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate
PubChem CID1068215
Molecular FormulaC16H21NO6S2
Molecular Weight387.48 g/mol
Exact Mass387.08
IUPAC Namemethyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC
InChIInChI=1S/C16H21NO6S2/c1-4-10-24(19,20)14-12-8-6-7-9-17(12)13(16(18)23-3)15(14)25(21,22)11-5-2/h6-9H,4-5,10-11H2,1-3H3
InChIKeyLXMLQBSGKGASAH-UHFFFAOYSA-N
XLogP2.09
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The IUPAC name of methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate (CID 1068215) is methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate.
What is the SMILES notation for methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The canonical SMILES for methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC.
What is the InChIKey of methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The InChIKey is LXMLQBSGKGASAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S2/c1-4-10-24(19,20)14-12-8-6-7-9-17(12)13(16(18)23-3)15(14)25(21,22)11-5-2/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-bis(propylsulfonyl)indolizine-3-carboxylate is sourced from PubChem (CID 1068215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).