2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate

C10H11INO4S- — CID 19837738

IUPAC2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)Cc1cccc(I)c1
InChIInChI=1S/C10H12INO4S/c1-12(6-10(13)14)17(15,16)7-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyIVJVYJRTIWBAAQ-UHFFFAOYSA-M
MW368.17 g/mol
LogP-0.20
Rot. Bonds5

About 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate

2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate (PubChem CID 19837738) has the molecular formula C10H11INO4S- and a molecular weight of 368.17 g/mol. Its IUPAC name is 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate.

Molecular Properties

Compound Name2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
PubChem CID19837738
Molecular FormulaC10H11INO4S-
Molecular Weight368.17 g/mol
Exact Mass367.95
IUPAC Name2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)Cc1cccc(I)c1
InChIInChI=1S/C10H12INO4S/c1-12(6-10(13)14)17(15,16)7-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyIVJVYJRTIWBAAQ-UHFFFAOYSA-M
XLogP-0.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298
2-[(3-butylphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118196
ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
CID 15118079
2-[(3-bromophenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118213
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
2-[(3-ethoxyphenyl)methylsulfonyl-methylamino]-N-hydroxyacetamide
CID 15118197
N-[2-[[3-(2,2-difluoroethyl)phenyl]methylsulfonyl-methylamino]acetyl]propanamide
CID 15118336
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
2-(3-iodophenyl)-N-methylacetamide
CID 130614224
2-[(3-butylphenyl)methylsulfonyl-methylamino]ethanethioamide
CID 15118206
methyl 3-[[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]methyl]benzoate
CID 79378388

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate?
The IUPAC name of 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate (CID 19837738) is 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate.
What is the SMILES notation for 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate?
The canonical SMILES for 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate is CN(CC(=O)[O-])S(=O)(=O)Cc1cccc(I)c1.
What is the InChIKey of 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate?
The InChIKey is IVJVYJRTIWBAAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12INO4S/c1-12(6-10(13)14)17(15,16)7-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate?
2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate has a molecular weight of 368.17 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodophenyl)methylsulfonyl-methylamino]acetate is sourced from PubChem (CID 19837738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).