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

C21H28KN3O3S — CID 155658566

IUPACpotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide
SMILESCC1CC(N2CC(S(=O)(=O)[N-]C(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)C1.[K+]
InChIInChI=1S/C21H29N3O3S.K/c1-13-8-16(9-13)24-11-17(12-24)28(26,27)23-21(25)22-20-18-6-2-4-14(18)10-15-5-3-7-19(15)20;/h10,13,16-17H,2-9,11-12H2,1H3,(H2,22,23,25);/q;+1/p-1
InChIKeyINNOYNQVUMHAIQ-UHFFFAOYSA-M
MW441.64 g/mol
LogP0.39
Rot. Bonds4

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

potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide (PubChem CID 155658566) has the molecular formula C21H28KN3O3S and a molecular weight of 441.64 g/mol. Its IUPAC name is potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide.

Molecular Properties

Compound Namepotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide
PubChem CID155658566
Molecular FormulaC21H28KN3O3S
Molecular Weight441.64 g/mol
Exact Mass441.15
IUPAC Namepotassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide
SMILESCC1CC(N2CC(S(=O)(=O)[N-]C(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)C1.[K+]
InChIInChI=1S/C21H29N3O3S.K/c1-13-8-16(9-13)24-11-17(12-24)28(26,27)23-21(25)22-20-18-6-2-4-14(18)10-15-5-3-7-19(15)20;/h10,13,16-17H,2-9,11-12H2,1H3,(H2,22,23,25);/q;+1/p-1
InChIKeyINNOYNQVUMHAIQ-UHFFFAOYSA-M
XLogP0.39
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(oxolan-3-yl)azetidin-3-yl]sulfonylazanide
CID 155658590
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-(2-methylpropyl)azetidin-3-yl]sulfonylazanide
CID 155658526
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1-methylazetidin-3-yl)piperidin-4-yl]sulfonylazanide
CID 155658633
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-pentan-3-ylazetidin-3-yl)sulfonylazanide
CID 155658501
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(4-hydroxybutyl)azetidin-3-yl]sulfonylazanide
CID 155658635
potassium (1-acetylpiperidin-3-yl)sulfonyl-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)azanide
CID 155658593
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-(1,1,2,2,2-pentadeuterioethyl)piperidin-4-yl]sulfonylazanide
CID 155658509
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]sulfonylazanide
CID 155658618
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

Frequently Asked Questions

What is the IUPAC name of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide?
The IUPAC name of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide (CID 155658566) is potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide.
What is the SMILES notation for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide?
The canonical SMILES for potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide is CC1CC(N2CC(S(=O)(=O)[N-]C(=O)Nc3c4c(cc5c3CCC5)CCC4)C2)C1.[K+].
What is the InChIKey of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide?
The InChIKey is INNOYNQVUMHAIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29N3O3S.K/c1-13-8-16(9-13)24-11-17(12-24)28(26,27)23-21(25)22-20-18-6-2-4-14(18)10-15-5-3-7-19(15)20;/h10,13,16-17H,2-9,11-12H2,1H3,(H2,22,23,25);/q;+1/p-1.
What are the key properties of potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide?
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide has a molecular weight of 441.64 g/mol, XLogP of 0.39, 4 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-[1-(3-methylcyclobutyl)azetidin-3-yl]sulfonylazanide is sourced from PubChem (CID 155658566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).