N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

C14H23ClN2O2S — CID 62984219

IUPACN'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)CCNCCS(C)(=O)=O
InChIInChI=1S/C14H23ClN2O2S/c1-12(13-4-6-14(15)7-5-13)17(2)10-8-16-9-11-20(3,18)19/h4-7,12,16H,8-11H2,1-3H3
InChIKeyLRXCKEWWRMOXJH-UHFFFAOYSA-N
MW318.87 g/mol
LogP1.97
Rot. Bonds8

About N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 62984219) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID62984219
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC NameN'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)CCNCCS(C)(=O)=O
InChIInChI=1S/C14H23ClN2O2S/c1-12(13-4-6-14(15)7-5-13)17(2)10-8-16-9-11-20(3,18)19/h4-7,12,16H,8-11H2,1-3H3
InChIKeyLRXCKEWWRMOXJH-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62985460
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
CID 62983688
4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline
CID 79842388
N'-[1-(4-chlorophenyl)ethyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62983848
N-(2-bromoethyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 62984148
N'-[1-(4-chlorophenyl)ethyl]-N-(1-methoxypropan-2-yl)-N'-methylethane-1,2-diamine
CID 62984575
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
CID 79859395
2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
CID 60938421
2-[1-(4-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63585189
N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
CID 62583167
2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
CID 103067829

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 62984219) is N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is CC(c1ccc(Cl)cc1)N(C)CCNCCS(C)(=O)=O.
What is the InChIKey of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is LRXCKEWWRMOXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-12(13-4-6-14(15)7-5-13)17(2)10-8-16-9-11-20(3,18)19/h4-7,12,16H,8-11H2,1-3H3.
What are the key properties of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 318.87 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62984219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).