3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide

C12H15ClINOS — CID 103222227

IUPAC3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide
SMILESCCC(CSC)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H15ClINOS/c1-3-9(7-17-2)15-12(16)8-4-5-11(14)10(13)6-8/h4-6,9H,3,7H2,1-2H3,(H,15,16)
InChIKeyVANBEXLHXYDQAE-UHFFFAOYSA-N
MW383.68 g/mol
LogP3.82
Rot. Bonds5

About 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide

3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide (PubChem CID 103222227) has the molecular formula C12H15ClINOS and a molecular weight of 383.68 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide
PubChem CID103222227
Molecular FormulaC12H15ClINOS
Molecular Weight383.68 g/mol
Exact Mass382.96
IUPAC Name3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide
SMILESCCC(CSC)NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H15ClINOS/c1-3-9(7-17-2)15-12(16)8-4-5-11(14)10(13)6-8/h4-6,9H,3,7H2,1-2H3,(H,15,16)
InChIKeyVANBEXLHXYDQAE-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.68
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1-chlorobutan-2-yl)-4-iodobenzamide
CID 103212326
3-chloro-4-iodo-N-(3-methylpentan-2-yl)benzamide
CID 103221997
3-chloro-4-iodo-N-(1-methoxypentan-2-yl)benzamide
CID 103222118
3-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-iodobenzamide
CID 106182456
N-(2-aminobutyl)-3-chloro-4-iodobenzamide
CID 103209439
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-iodobenzamide
CID 103851083
3-chloro-N-(2-hydroxybutyl)-4-iodobenzamide
CID 103209174
3-chloro-N-[(2R)-2-hydroxypropyl]-4-iodobenzamide
CID 103884729
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-4-iodobenzamide
CID 106354755
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
3-chloro-N-(1-ethoxy-3-methylbutan-2-yl)-4-iodobenzamide
CID 114113915
3-chloro-4-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 103221338

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide?
The IUPAC name of 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide (CID 103222227) is 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide is CCC(CSC)NC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide?
The InChIKey is VANBEXLHXYDQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINOS/c1-3-9(7-17-2)15-12(16)8-4-5-11(14)10(13)6-8/h4-6,9H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide?
3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide has a molecular weight of 383.68 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(1-methylsulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 103222227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).