2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine

C11H16ClNO2S — CID 114791989

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine
SMILESCCNCCS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-2-13-7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6,13H,2,7-9H2,1H3
InChIKeyUBRSJADQKHWTGF-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.86
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine

2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine (PubChem CID 114791989) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine
PubChem CID114791989
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine
SMILESCCNCCS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-2-13-7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6,13H,2,7-9H2,1H3
InChIKeyUBRSJADQKHWTGF-UHFFFAOYSA-N
XLogP1.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfonyl]ethyl]-2-methylpropan-2-amine
CID 114792066
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
CID 69170163
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine
CID 114792033
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
N-butyl-1-(4-chlorophenyl)methanesulfonamide
CID 18891362
1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565670
2-[(4-ethylphenyl)methylsulfonyl]ethanamine
CID 79017600
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine (CID 114791989) is 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine is CCNCCS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine?
The InChIKey is UBRSJADQKHWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-2-13-7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6,13H,2,7-9H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine?
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine has a molecular weight of 261.77 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine is sourced from PubChem (CID 114791989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).