N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide

C15H20INO3S — CID 55377393

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
SMILESCCCCN(C(=O)c1cccc(I)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20INO3S/c1-2-3-8-17(14-7-9-21(19,20)11-14)15(18)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeySILQTUVGTMXWNG-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.72
Rot. Bonds5

About N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide (PubChem CID 55377393) has the molecular formula C15H20INO3S and a molecular weight of 421.30 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
PubChem CID55377393
Molecular FormulaC15H20INO3S
Molecular Weight421.30 g/mol
Exact Mass421.02
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
SMILESCCCCN(C(=O)c1cccc(I)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20INO3S/c1-2-3-8-17(14-7-9-21(19,20)11-14)15(18)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3
InChIKeySILQTUVGTMXWNG-UHFFFAOYSA-N
XLogP2.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 55520088
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide (CID 55377393) is N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide is CCCCN(C(=O)c1cccc(I)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide?
The InChIKey is SILQTUVGTMXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3S/c1-2-3-8-17(14-7-9-21(19,20)11-14)15(18)12-5-4-6-13(16)10-12/h4-6,10,14H,2-3,7-9,11H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide has a molecular weight of 421.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide is sourced from PubChem (CID 55377393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).