N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide

C14H16INO3S — CID 55452976

IUPACN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
SMILESO=C(c1ccccc1I)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16INO3S/c15-13-4-2-1-3-12(13)14(17)16(10-5-6-10)11-7-8-20(18,19)9-11/h1-4,10-11H,5-9H2
InChIKeyMMORPCBHOKPDAH-UHFFFAOYSA-N
MW405.26 g/mol
LogP2.08
Rot. Bonds3

About N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide

N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide (PubChem CID 55452976) has the molecular formula C14H16INO3S and a molecular weight of 405.26 g/mol. Its IUPAC name is N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
PubChem CID55452976
Molecular FormulaC14H16INO3S
Molecular Weight405.26 g/mol
Exact Mass404.99
IUPAC NameN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide
SMILESO=C(c1ccccc1I)N(C1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16INO3S/c15-13-4-2-1-3-12(13)14(17)16(10-5-6-10)11-7-8-20(18,19)9-11/h1-4,10-11H,5-9H2
InChIKeyMMORPCBHOKPDAH-UHFFFAOYSA-N
XLogP2.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.08
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-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-N,5-N-dicyclopropyl-2-N,5-N-bis(1,1-dioxothiolan-3-yl)thiophene-2,5-dicarboxamide
CID 166208442
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 95905742
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-methylbenzamide
CID 75868233
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
4-acetamido-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110744264
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoropyridine-4-carboxamide
CID 99577019
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide?
The IUPAC name of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide (CID 55452976) is N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide.
What is the SMILES notation for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide?
The canonical SMILES for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide is O=C(c1ccccc1I)N(C1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide?
The InChIKey is MMORPCBHOKPDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO3S/c15-13-4-2-1-3-12(13)14(17)16(10-5-6-10)11-7-8-20(18,19)9-11/h1-4,10-11H,5-9H2.
What are the key properties of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide?
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide has a molecular weight of 405.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-iodobenzamide is sourced from PubChem (CID 55452976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).