2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline

C12H15ClINO2S — CID 65044044

IUPAC2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
SMILESCS(=O)(=O)C1CCCC1Nc1ccc(I)cc1Cl
InChIInChI=1S/C12H15ClINO2S/c1-18(16,17)12-4-2-3-11(12)15-10-6-5-8(14)7-9(10)13/h5-7,11-12,15H,2-4H2,1H3
InChIKeyGZNITWQMEZNJCD-UHFFFAOYSA-N
MW399.68 g/mol
LogP3.32
Rot. Bonds3

About 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline

2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline (PubChem CID 65044044) has the molecular formula C12H15ClINO2S and a molecular weight of 399.68 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
PubChem CID65044044
Molecular FormulaC12H15ClINO2S
Molecular Weight399.68 g/mol
Exact Mass398.96
IUPAC Name2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
SMILESCS(=O)(=O)C1CCCC1Nc1ccc(I)cc1Cl
InChIInChI=1S/C12H15ClINO2S/c1-18(16,17)12-4-2-3-11(12)15-10-6-5-8(14)7-9(10)13/h5-7,11-12,15H,2-4H2,1H3
InChIKeyGZNITWQMEZNJCD-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 53.32
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

N-(3-chlorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2973444
3-((4-Chlorophenyl)amino)-2,3-dihydrothiophene 1,1-dioxide
CID 2831161
N-(2-chlorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 4749657
2-chloro-6-fluoro-N-(3-methylsulfonylpropyl)aniline
CID 99714228
N-(4-chloro-2-fluorophenyl)tetrahydrothiophen-3-amine 1,1-dioxide
CID 60708661
4-chloro-2-fluoro-N-[2-(methylsulfonyl)ethyl]aniline
CID 60721727
4-chloro-2-fluoro-6-iodo-N-(2-(methylsulfonyl)ethyl)aniline
CID 89924008
N-(4-Chloro-2-fluorophenyl)thietan-3-amine 1,1-dioxide
CID 117889190
3-((4-Chlorophenyl)amino)thietane 1,1-dioxide
CID 12171669
N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 43089423
N-(2-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 43089428
N-(3-chloro-2-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 43123013

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline (CID 65044044) is 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline is CS(=O)(=O)C1CCCC1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline?
The InChIKey is GZNITWQMEZNJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO2S/c1-18(16,17)12-4-2-3-11(12)15-10-6-5-8(14)7-9(10)13/h5-7,11-12,15H,2-4H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline?
2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline has a molecular weight of 399.68 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline is sourced from PubChem (CID 65044044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).