dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)

C24H30Li2N4O14S2 — CID 143840755

IUPACdilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
SMILESCOC(CC(=O)[O-])CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].COC(CC(=O)[O-])CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].[Li+].[Li+]
InChIInChI=1S/2C12H16N2O7S.2Li/c2*1-13(8-9(21-2)7-12(15)16)22(19,20)11-6-4-3-5-10(11)14(17)18;;/h2*3-6,9H,7-8H2,1-2H3,(H,15,16);;/q;;2*+1/p-2
InChIKeyKDNWTNFEFMWCIZ-UHFFFAOYSA-L
MW676.53 g/mol
LogP-7.25
Rot. Bonds16

About dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)

dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate) (PubChem CID 143840755) has the molecular formula C24H30Li2N4O14S2 and a molecular weight of 676.53 g/mol. Its IUPAC name is dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate).

Molecular Properties

Compound Namedilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
PubChem CID143840755
Molecular FormulaC24H30Li2N4O14S2
Molecular Weight676.53 g/mol
Exact Mass676.15
IUPAC Namedilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
SMILESCOC(CC(=O)[O-])CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].COC(CC(=O)[O-])CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].[Li+].[Li+]
InChIInChI=1S/2C12H16N2O7S.2Li/c2*1-13(8-9(21-2)7-12(15)16)22(19,20)11-6-4-3-5-10(11)14(17)18;;/h2*3-6,9H,7-8H2,1-2H3,(H,15,16);;/q;;2*+1/p-2
InChIKeyKDNWTNFEFMWCIZ-UHFFFAOYSA-L
XLogP-7.25
TPSA259.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 5-7.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
CID 172846274
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 171828790
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192

Frequently Asked Questions

What is the IUPAC name of dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)?
The IUPAC name of dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate) (CID 143840755) is dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate).
What is the SMILES notation for dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)?
The canonical SMILES for dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate) is COC(CC(=O)[O-])CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].COC(CC(=O)[O-])CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)?
The InChIKey is KDNWTNFEFMWCIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H16N2O7S.2Li/c2*1-13(8-9(21-2)7-12(15)16)22(19,20)11-6-4-3-5-10(11)14(17)18;;/h2*3-6,9H,7-8H2,1-2H3,(H,15,16);;/q;;2*+1/p-2.
What are the key properties of dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)?
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate) has a molecular weight of 676.53 g/mol, XLogP of -7.25, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate) is sourced from PubChem (CID 143840755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).