potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide

C20H28KN3O4S — CID 155658635

IUPACpotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide
SMILESO=C([N-]S(=O)(=O)C1CN(CCCCO)C1)Nc1c2c(cc3c1CCC3)CCC2.[K+]
InChIInChI=1S/C20H29N3O4S.K/c24-10-2-1-9-23-12-16(13-23)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;/h11,16,24H,1-10,12-13H2,(H2,21,22,25);/q;+1/p-1
InChIKeyXSOYBHHOPWWSNG-UHFFFAOYSA-M
MW445.63 g/mol
LogP-0.64
Rot. Bonds7

About potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide

potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide (PubChem CID 155658635) has the molecular formula C20H28KN3O4S and a molecular weight of 445.63 g/mol. Its IUPAC name is potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide.

Molecular Properties

Compound Namepotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide
PubChem CID155658635
Molecular FormulaC20H28KN3O4S
Molecular Weight445.63 g/mol
Exact Mass445.14
IUPAC Namepotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide
SMILESO=C([N-]S(=O)(=O)C1CN(CCCCO)C1)Nc1c2c(cc3c1CCC3)CCC2.[K+]
InChIInChI=1S/C20H29N3O4S.K/c24-10-2-1-9-23-12-16(13-23)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;/h11,16,24H,1-10,12-13H2,(H2,21,22,25);/q;+1/p-1
InChIKeyXSOYBHHOPWWSNG-UHFFFAOYSA-M
XLogP-0.64
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(2-methylpropyl)azetidin-3-yl]sulfonylazanide
CID 155658526
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(oxetan-3-ylmethyl)azetidin-3-yl]sulfonylazanide
CID 155658585
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-[(1-methyl-6-oxo-3-pyridinyl)methyl]azetidin-3-yl]sulfonylazanide
CID 155658516
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-propan-2-ylazetidin-3-yl)sulfonylazanide
CID 155658508
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-pentan-3-ylazetidin-3-yl)sulfonylazanide
CID 155658501
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxypropyl)azetidin-3-yl]sulfonylurea
CID 137403185
CID 175724043
CID 175724043
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide
CID 155658566
potassium (1-cyclopropylpyrrolidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658630
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylazanide
CID 155658509
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1-methylazetidin-3-yl)piperidin-4-yl]sulfonylazanide
CID 155658633
potassium (1-acetylpiperidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658593

Frequently Asked Questions

What is the IUPAC name of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide?
The IUPAC name of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide (CID 155658635) is potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide.
What is the SMILES notation for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide?
The canonical SMILES for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide is O=C([N-]S(=O)(=O)C1CN(CCCCO)C1)Nc1c2c(cc3c1CCC3)CCC2.[K+].
What is the InChIKey of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide?
The InChIKey is XSOYBHHOPWWSNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N3O4S.K/c24-10-2-1-9-23-12-16(13-23)28(26,27)22-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;/h11,16,24H,1-10,12-13H2,(H2,21,22,25);/q;+1/p-1.
What are the key properties of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide?
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide has a molecular weight of 445.63 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide is sourced from PubChem (CID 155658635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).