methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

C17H22N2O7S2 — CID 3105252

IUPACmethyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)OC
InChIInChI=1S/C17H22N2O7S2/c1-4-8-27(22,23)14-12-7-6-11(16(18)20)10-19(12)13(17(21)26-3)15(14)28(24,25)9-5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,20)
InChIKeyKAXAXEQWUINVII-UHFFFAOYSA-N
MW430.50 g/mol
LogP1.19
Rot. Bonds8

About methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate

methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (PubChem CID 3105252) has the molecular formula C17H22N2O7S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
PubChem CID3105252
Molecular FormulaC17H22N2O7S2
Molecular Weight430.50 g/mol
Exact Mass430.09
IUPAC Namemethyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)OC
InChIInChI=1S/C17H22N2O7S2/c1-4-8-27(22,23)14-12-7-6-11(16(18)20)10-19(12)13(17(21)26-3)15(14)28(24,25)9-5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,20)
InChIKeyKAXAXEQWUINVII-UHFFFAOYSA-N
XLogP1.19
TPSA142.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The IUPAC name of methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate (CID 3105252) is methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate.
What is the SMILES notation for methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The canonical SMILES for methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(N)=O)cn2c1C(=O)OC.
What is the InChIKey of methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
The InChIKey is KAXAXEQWUINVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7S2/c1-4-8-27(22,23)14-12-7-6-11(16(18)20)10-19(12)13(17(21)26-3)15(14)28(24,25)9-5-2/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,20).
What are the key properties of methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate?
methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-carbamoyl-1,2-bis(propylsulfonyl)indolizine-3-carboxylate is sourced from PubChem (CID 3105252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).