N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide

C12H14INO4S — CID 103710763

IUPACN-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(I)ccc1O
InChIInChI=1S/C12H14INO4S/c13-8-3-4-11(15)10(6-8)12(16)14-9-2-1-5-19(17,18)7-9/h3-4,6,9,15H,1-2,5,7H2,(H,14,16)
InChIKeyNWIINZDBUSXWRJ-UHFFFAOYSA-N
MW395.22 g/mol
LogP1.30
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide

N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide (PubChem CID 103710763) has the molecular formula C12H14INO4S and a molecular weight of 395.22 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
PubChem CID103710763
Molecular FormulaC12H14INO4S
Molecular Weight395.22 g/mol
Exact Mass394.97
IUPAC NameN-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(I)ccc1O
InChIInChI=1S/C12H14INO4S/c13-8-3-4-11(15)10(6-8)12(16)14-9-2-1-5-19(17,18)7-9/h3-4,6,9,15H,1-2,5,7H2,(H,14,16)
InChIKeyNWIINZDBUSXWRJ-UHFFFAOYSA-N
XLogP1.30
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974
2-hydroxy-5-iodo-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107732166
N-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-5-propan-2-ylbenzamide
CID 94801529
2,5-dibromo-N-(1,1-dioxothian-3-yl)benzamide
CID 114372378
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
2-hydroxy-5-iodo-N-(thiolan-3-yl)benzamide
CID 103711939
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
4-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924658

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide (CID 103710763) is N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide is O=C(NC1CCCS(=O)(=O)C1)c1cc(I)ccc1O.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide?
The InChIKey is NWIINZDBUSXWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4S/c13-8-3-4-11(15)10(6-8)12(16)14-9-2-1-5-19(17,18)7-9/h3-4,6,9,15H,1-2,5,7H2,(H,14,16).
What are the key properties of N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide?
N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide has a molecular weight of 395.22 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2-hydroxy-5-iodobenzamide is sourced from PubChem (CID 103710763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).