4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline

C15H16INO2S — CID 43124343

IUPAC4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
SMILESCC(Nc1ccc(I)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16INO2S/c1-11(17-14-7-5-13(16)6-8-14)12-3-9-15(10-4-12)20(2,18)19/h3-11,17H,1-2H3
InChIKeyQVWJOMNDDXJSRI-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.87
Rot. Bonds4

About 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline

4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline (PubChem CID 43124343) has the molecular formula C15H16INO2S and a molecular weight of 401.27 g/mol. Its IUPAC name is 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
PubChem CID43124343
Molecular FormulaC15H16INO2S
Molecular Weight401.27 g/mol
Exact Mass400.99
IUPAC Name4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
SMILESCC(Nc1ccc(I)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16INO2S/c1-11(17-14-7-5-13(16)6-8-14)12-3-9-15(10-4-12)20(2,18)19/h3-11,17H,1-2H3
InChIKeyQVWJOMNDDXJSRI-UHFFFAOYSA-N
XLogP3.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
N-[1-(4-fluorophenyl)ethyl]-4-iodoaniline
CID 43088233
3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43093299
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
methyl N-[4-[1-(4-iodophenyl)ethylamino]phenyl]carbamate
CID 43787990
N-[1-(4-iodophenyl)ethyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82812139
4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43689688
4,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 94006047
2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43196698
5-[1-(4-iodoanilino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43124298
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
N-(3,3-dimethylbutan-2-yl)-4-methylsulfonylaniline
CID 104828745

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
The IUPAC name of 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline (CID 43124343) is 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline.
What is the SMILES notation for 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
The canonical SMILES for 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline is CC(Nc1ccc(I)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
The InChIKey is QVWJOMNDDXJSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2S/c1-11(17-14-7-5-13(16)6-8-14)12-3-9-15(10-4-12)20(2,18)19/h3-11,17H,1-2H3.
What are the key properties of 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline has a molecular weight of 401.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline is sourced from PubChem (CID 43124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).