sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate

C11H13N2NaO6S — CID 50912797

IUPACsodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
SMILESCS(=O)(=O)c1ccc(NCCCC(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C11H14N2O6S.Na/c1-20(18,19)8-4-5-9(10(7-8)13(16)17)12-6-2-3-11(14)15;/h4-5,7,12H,2-3,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyIDCSJGYYHXGSCX-UHFFFAOYSA-M
MW324.29 g/mol
LogP-3.06
Rot. Bonds7

About sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate

sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate (PubChem CID 50912797) has the molecular formula C11H13N2NaO6S and a molecular weight of 324.29 g/mol. Its IUPAC name is sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate.

Molecular Properties

Compound Namesodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
PubChem CID50912797
Molecular FormulaC11H13N2NaO6S
Molecular Weight324.29 g/mol
Exact Mass324.04
IUPAC Namesodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
SMILESCS(=O)(=O)c1ccc(NCCCC(=O)[O-])c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C11H14N2O6S.Na/c1-20(18,19)8-4-5-9(10(7-8)13(16)17)12-6-2-3-11(14)15;/h4-5,7,12H,2-3,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyIDCSJGYYHXGSCX-UHFFFAOYSA-M
XLogP-3.06
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
sodium 4-(dodecylamino)-3-nitrobenzenesulfonate
CID 45049270
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate?
The IUPAC name of sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate (CID 50912797) is sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate.
What is the SMILES notation for sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate?
The canonical SMILES for sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate is CS(=O)(=O)c1ccc(NCCCC(=O)[O-])c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate?
The InChIKey is IDCSJGYYHXGSCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O6S.Na/c1-20(18,19)8-4-5-9(10(7-8)13(16)17)12-6-2-3-11(14)15;/h4-5,7,12H,2-3,6H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate?
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate has a molecular weight of 324.29 g/mol, XLogP of -3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate is sourced from PubChem (CID 50912797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).