potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide

C19H26KN3O3S — CID 155660721

IUPACpotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide
SMILESCC1CCN1CCS(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[K+]
InChIInChI=1S/C19H27N3O3S.K/c1-13-8-9-22(13)10-11-26(24,25)21-19(23)20-18-16-6-2-4-14(16)12-15-5-3-7-17(15)18;/h12-13H,2-11H2,1H3,(H2,20,21,23);/q;+1/p-1
InChIKeyMDGXRJCTZVZKCV-UHFFFAOYSA-M
MW415.60 g/mol
LogP-0.00
Rot. Bonds5

About potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide

potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide (PubChem CID 155660721) has the molecular formula C19H26KN3O3S and a molecular weight of 415.60 g/mol. Its IUPAC name is potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide.

Molecular Properties

Compound Namepotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide
PubChem CID155660721
Molecular FormulaC19H26KN3O3S
Molecular Weight415.60 g/mol
Exact Mass415.13
IUPAC Namepotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide
SMILESCC1CCN1CCS(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[K+]
InChIInChI=1S/C19H27N3O3S.K/c1-13-8-9-22(13)10-11-26(24,25)21-19(23)20-18-16-6-2-4-14(16)12-15-5-3-7-17(15)18;/h12-13H,2-11H2,1H3,(H2,20,21,23);/q;+1/p-1
InChIKeyMDGXRJCTZVZKCV-UHFFFAOYSA-M
XLogP-0.00
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide?
The IUPAC name of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide (CID 155660721) is potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide.
What is the SMILES notation for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide?
The canonical SMILES for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide is CC1CCN1CCS(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[K+].
What is the InChIKey of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide?
The InChIKey is MDGXRJCTZVZKCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O3S.K/c1-13-8-9-22(13)10-11-26(24,25)21-19(23)20-18-16-6-2-4-14(16)12-15-5-3-7-17(15)18;/h12-13H,2-11H2,1H3,(H2,20,21,23);/q;+1/p-1.
What are the key properties of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide?
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide has a molecular weight of 415.60 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[2-(2-methylazetidin-1-yl)ethylsulfonyl]azanide is sourced from PubChem (CID 155660721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).