3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide

C13H15ClINO4S — CID 103221703

IUPAC3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
SMILESO=C(c1ccc(I)c(Cl)c1)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClINO4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8H2
InChIKeyLVKSBMWAHJIMHT-UHFFFAOYSA-N
MW443.69 g/mol
LogP1.57
Rot. Bonds4

About 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide (PubChem CID 103221703) has the molecular formula C13H15ClINO4S and a molecular weight of 443.69 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
PubChem CID103221703
Molecular FormulaC13H15ClINO4S
Molecular Weight443.69 g/mol
Exact Mass442.95
IUPAC Name3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
SMILESO=C(c1ccc(I)c(Cl)c1)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClINO4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8H2
InChIKeyLVKSBMWAHJIMHT-UHFFFAOYSA-N
XLogP1.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.69
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclobutyl-N-(2-hydroxyethyl)-4-iodobenzamide
CID 102685010
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742706
N-(3-bromopropyl)-3-chloro-N-cyclobutyl-4-iodobenzamide
CID 103212872
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70721723
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 78789197
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide (CID 103221703) is 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide is O=C(c1ccc(I)c(Cl)c1)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide?
The InChIKey is LVKSBMWAHJIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8H2.
What are the key properties of 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide?
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide has a molecular weight of 443.69 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide is sourced from PubChem (CID 103221703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).