4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid

C16H16INO4S — CID 50891009

IUPAC4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
SMILESO=C(O)CCCN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16INO4S/c17-13-8-10-14(11-9-13)18(12-4-7-16(19)20)23(21,22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2,(H,19,20)
InChIKeyPZZIKKDMQUHUKT-UHFFFAOYSA-N
MW445.28 g/mol
LogP3.35
Rot. Bonds7

About 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid

4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid (PubChem CID 50891009) has the molecular formula C16H16INO4S and a molecular weight of 445.28 g/mol. Its IUPAC name is 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
PubChem CID50891009
Molecular FormulaC16H16INO4S
Molecular Weight445.28 g/mol
Exact Mass444.98
IUPAC Name4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
SMILESO=C(O)CCCN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16INO4S/c17-13-8-10-14(11-9-13)18(12-4-7-16(19)20)23(21,22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2,(H,19,20)
InChIKeyPZZIKKDMQUHUKT-UHFFFAOYSA-N
XLogP3.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 53.35
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

4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
N-(2-cyanoethyl)-4-iodo-N-phenylbenzenesulfonamide
CID 3721933
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
4-[benzenesulfonyl(methylsulfanyl)amino]butanoic acid
CID 139030633

Frequently Asked Questions

What is the IUPAC name of 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid?
The IUPAC name of 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid (CID 50891009) is 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid.
What is the SMILES notation for 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid?
The canonical SMILES for 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid is O=C(O)CCCN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid?
The InChIKey is PZZIKKDMQUHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO4S/c17-13-8-10-14(11-9-13)18(12-4-7-16(19)20)23(21,22)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2,(H,19,20).
What are the key properties of 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid?
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid has a molecular weight of 445.28 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid is sourced from PubChem (CID 50891009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).