4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid

C12H16INO4S — CID 50891191

IUPAC4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)c1cccc(I)c1
InChIInChI=1S/C12H16INO4S/c1-2-19(17,18)14(8-4-7-12(15)16)11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,16)
InChIKeyDVWTXHLDOQTLMQ-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.31
Rot. Bonds7

About 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid

4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid (PubChem CID 50891191) has the molecular formula C12H16INO4S and a molecular weight of 397.23 g/mol. Its IUPAC name is 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid
PubChem CID50891191
Molecular FormulaC12H16INO4S
Molecular Weight397.23 g/mol
Exact Mass396.98
IUPAC Name4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)c1cccc(I)c1
InChIInChI=1S/C12H16INO4S/c1-2-19(17,18)14(8-4-7-12(15)16)11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,16)
InChIKeyDVWTXHLDOQTLMQ-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(N-ethylsulfonyl-3-iodoanilino)acetate
CID 50891165
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
CID 50889817
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
4-[ethyl-(3-methylphenyl)sulfamoyl]butanoic acid
CID 28513979
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498

Frequently Asked Questions

What is the IUPAC name of 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid?
The IUPAC name of 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid (CID 50891191) is 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid.
What is the SMILES notation for 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid?
The canonical SMILES for 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid is CCS(=O)(=O)N(CCCC(=O)O)c1cccc(I)c1.
What is the InChIKey of 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid?
The InChIKey is DVWTXHLDOQTLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4S/c1-2-19(17,18)14(8-4-7-12(15)16)11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid?
4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid has a molecular weight of 397.23 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid is sourced from PubChem (CID 50891191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).