methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

C16H22N2O6S2 — CID 1101219

IUPACmethyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)OC
InChIInChI=1S/C16H22N2O6S2/c1-4-9-25(20,21)14-12-11(17)7-6-8-18(12)13(16(19)24-3)15(14)26(22,23)10-5-2/h6-8H,4-5,9-10,17H2,1-3H3
InChIKeyYKACPPUWPOXJNG-UHFFFAOYSA-N
MW402.49 g/mol
LogP1.68
Rot. Bonds7

About methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (PubChem CID 1101219) has the molecular formula C16H22N2O6S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
PubChem CID1101219
Molecular FormulaC16H22N2O6S2
Molecular Weight402.49 g/mol
Exact Mass402.09
IUPAC Namemethyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)OC
InChIInChI=1S/C16H22N2O6S2/c1-4-9-25(20,21)14-12-11(17)7-6-8-18(12)13(16(19)24-3)15(14)26(22,23)10-5-2/h6-8H,4-5,9-10,17H2,1-3H3
InChIKeyYKACPPUWPOXJNG-UHFFFAOYSA-N
XLogP1.68
TPSA125.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The IUPAC name of methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (CID 1101219) is methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.
What is the SMILES notation for methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The canonical SMILES for methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)OC.
What is the InChIKey of methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The InChIKey is YKACPPUWPOXJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S2/c1-4-9-25(20,21)14-12-11(17)7-6-8-18(12)13(16(19)24-3)15(14)26(22,23)10-5-2/h6-8H,4-5,9-10,17H2,1-3H3.
What are the key properties of methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is sourced from PubChem (CID 1101219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).