3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide

C14H13ClINO2S — CID 5017106

IUPAC3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(I)c2)cc1Cl
InChIInChI=1S/C14H13ClINO2S/c1-10-5-6-13(8-14(10)15)20(18,19)17-9-11-3-2-4-12(16)7-11/h2-8,17H,9H2,1H3
InChIKeyLNHDDKZHJQINGV-UHFFFAOYSA-N
MW421.69 g/mol
LogP3.73
Rot. Bonds4

About 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide

3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 5017106) has the molecular formula C14H13ClINO2S and a molecular weight of 421.69 g/mol. Its IUPAC name is 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID5017106
Molecular FormulaC14H13ClINO2S
Molecular Weight421.69 g/mol
Exact Mass420.94
IUPAC Name3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(I)c2)cc1Cl
InChIInChI=1S/C14H13ClINO2S/c1-10-5-6-13(8-14(10)15)20(18,19)17-9-11-3-2-4-12(16)7-11/h2-8,17H,9H2,1H3
InChIKeyLNHDDKZHJQINGV-UHFFFAOYSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.69
LogP ≤ 53.73
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-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
N-[(3-chloro-4-methylphenyl)methyl]-3-methylbenzenesulfonamide
CID 3714590
3-chloro-4-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3779022
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-chloro-N-[(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 3299523
3-chloro-N-[[4-(ethoxymethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 39655236
3-chloro-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylbenzenesulfonamide
CID 39630547
3,4-dichloro-N-[[3-(chloromethyl)phenyl]methyl]benzenesulfonamide
CID 65032700
N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzenesulfonamide
CID 61018710
3-chloro-4-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110642107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide (CID 5017106) is 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cccc(I)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is LNHDDKZHJQINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClINO2S/c1-10-5-6-13(8-14(10)15)20(18,19)17-9-11-3-2-4-12(16)7-11/h2-8,17H,9H2,1H3.
What are the key properties of 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide?
3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 421.69 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-iodophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5017106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).