potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate

C12H13KN2O7S — CID 23680735

IUPACpotassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O.[K+]
InChIInChI=1S/C12H14N2O7S.K/c1-20-8-4-3-5-9(21-2)10(8)11(15)13-7-6-14(12(7)16)22(17,18)19;/h3-5,7H,6H2,1-2H3,(H,13,15)(H,17,18,19);/q;+1/p-1/t7-;/m0./s1
InChIKeySNISUIJRFWCRDX-FJXQXJEOSA-M
MW368.41 g/mol
LogP-3.89
Rot. Bonds5

About potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate

potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate (PubChem CID 23680735) has the molecular formula C12H13KN2O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namepotassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate
PubChem CID23680735
Molecular FormulaC12H13KN2O7S
Molecular Weight368.41 g/mol
Exact Mass368.01
IUPAC Namepotassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O.[K+]
InChIInChI=1S/C12H14N2O7S.K/c1-20-8-4-3-5-9(21-2)10(8)11(15)13-7-6-14(12(7)16)22(17,18)19;/h3-5,7H,6H2,1-2H3,(H,13,15)(H,17,18,19);/q;+1/p-1/t7-;/m0./s1
InChIKeySNISUIJRFWCRDX-FJXQXJEOSA-M
XLogP-3.89
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-3.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-methyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 70482727
N-[(3S)-1-hydroxy-2-methyl-4-oxoazetidin-3-yl]-2,6-dimethoxybenzamide
CID 70481443
2,6-dimethoxy-N-[4-(methylamino)cyclohexyl]benzamide
CID 43653176
sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70392266
2,6-dimethoxy-N-[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]benzamide
CID 173418970
N-[(1R,2R)-2-hydroxycyclohexyl]-2,6-dimethoxybenzamide
CID 104928008
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108549752
N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
CID 71195737
2,6-dimethoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 110751950
N-[(1R,2R)-2-aminocyclohexyl]-2,6-dimethoxybenzamide
CID 93452343
N-[(1S,2S)-2-aminocyclopentyl]-2,6-dimethoxybenzamide
CID 118308160
N-[(1R,2S)-2-aminocyclopentyl]-2,6-dimethoxybenzamide
CID 122452181

Frequently Asked Questions

What is the IUPAC name of potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate (CID 23680735) is potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate is COc1cccc(OC)c1C(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O.[K+].
What is the InChIKey of potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is SNISUIJRFWCRDX-FJXQXJEOSA-M. The full InChI is InChI=1S/C12H14N2O7S.K/c1-20-8-4-3-5-9(21-2)10(8)11(15)13-7-6-14(12(7)16)22(17,18)19;/h3-5,7H,6H2,1-2H3,(H,13,15)(H,17,18,19);/q;+1/p-1/t7-;/m0./s1.
What are the key properties of potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate?
potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 368.41 g/mol, XLogP of -3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-3-[(2,6-dimethoxybenzoyl)amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 23680735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).