N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide

C10H12INO4S — CID 20582488

IUPACN-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide
SMILESCc1cc(C(=O)NCCI)ccc1SOOO
InChIInChI=1S/C10H12INO4S/c1-7-6-8(10(13)12-5-4-11)2-3-9(7)17-16-15-14/h2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyQTXYQVQLKUGEAE-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.59
Rot. Bonds6

About N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide

N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide (PubChem CID 20582488) has the molecular formula C10H12INO4S and a molecular weight of 369.18 g/mol. Its IUPAC name is N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide
PubChem CID20582488
Molecular FormulaC10H12INO4S
Molecular Weight369.18 g/mol
Exact Mass368.95
IUPAC NameN-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide
SMILESCc1cc(C(=O)NCCI)ccc1SOOO
InChIInChI=1S/C10H12INO4S/c1-7-6-8(10(13)12-5-4-11)2-3-9(7)17-16-15-14/h2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyQTXYQVQLKUGEAE-UHFFFAOYSA-N
XLogP2.59
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
4-chloro-N-(3-iodopropyl)-3-methylbenzamide
CID 114504083
3,4-dimethyl-N-[2-(propanoylamino)ethyl]benzamide
CID 108542747
N-[2-[(2,2-dichloroacetyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108574747
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
4-amino-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 61248489
ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate
CID 129027228
4-bromo-3-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 104578560
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
4-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3-methylbenzamide
CID 83109029
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896

Frequently Asked Questions

What is the IUPAC name of N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide?
The IUPAC name of N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide (CID 20582488) is N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide.
What is the SMILES notation for N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide?
The canonical SMILES for N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide is Cc1cc(C(=O)NCCI)ccc1SOOO.
What is the InChIKey of N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide?
The InChIKey is QTXYQVQLKUGEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO4S/c1-7-6-8(10(13)12-5-4-11)2-3-9(7)17-16-15-14/h2-3,6,14H,4-5H2,1H3,(H,12,13).
What are the key properties of N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide?
N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide has a molecular weight of 369.18 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodoethyl)-3-methyl-4-(trioxidanylsulfanyl)benzamide is sourced from PubChem (CID 20582488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).