2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid

C9H9ClINO4S — CID 159492344

IUPAC2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ccc(I)cc1Cl
InChIInChI=1S/C9H9ClINO4S/c10-8-5-6(11)1-2-7(8)9(13)12-3-4-17(14,15)16/h1-2,5H,3-4H2,(H,12,13)(H,14,15,16)
InChIKeyOWLFBEHPKIZPNK-UHFFFAOYSA-N
MW389.60 g/mol
LogP1.56
Rot. Bonds4

About 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid

2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid (PubChem CID 159492344) has the molecular formula C9H9ClINO4S and a molecular weight of 389.60 g/mol. Its IUPAC name is 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
PubChem CID159492344
Molecular FormulaC9H9ClINO4S
Molecular Weight389.60 g/mol
Exact Mass388.90
IUPAC Name2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
SMILESO=C(NCCS(=O)(=O)O)c1ccc(I)cc1Cl
InChIInChI=1S/C9H9ClINO4S/c10-8-5-6(11)1-2-7(8)9(13)12-3-4-17(14,15)16/h1-2,5H,3-4H2,(H,12,13)(H,14,15,16)
InChIKeyOWLFBEHPKIZPNK-UHFFFAOYSA-N
XLogP1.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.60
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2-chloro-4-iodobenzamide;hydrochloride
CID 119406253
2-chloro-N-[2-(ethylamino)ethyl]-4-iodobenzamide;hydrochloride
CID 119506272
N-(3-aminobutyl)-2-chloro-4-iodobenzamide
CID 119496465
2-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-iodobenzamide;hydrochloride
CID 120944879
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2-[(2-chloro-5-iodobenzoyl)amino]-1,1-difluoroethanesulfonic acid
CID 167388360
1-(2-chloro-4-iodophenyl)-3-(2-sulfamoylethyl)urea
CID 112837932
N-(2-benzylsulfonylethyl)-2-chlorobenzamide
CID 47029455
(2-chloro-5-iodophenyl)methanesulfonic acid
CID 87086405
N-(1-amino-4-methylpentan-2-yl)-2-chloro-4-iodobenzamide
CID 119586604
4-iodo-2-(methylamino)-N-propylbenzamide
CID 54521444
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid (CID 159492344) is 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid is O=C(NCCS(=O)(=O)O)c1ccc(I)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid?
The InChIKey is OWLFBEHPKIZPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO4S/c10-8-5-6(11)1-2-7(8)9(13)12-3-4-17(14,15)16/h1-2,5H,3-4H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid?
2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid has a molecular weight of 389.60 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 159492344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).