N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine

C12H16Cl2FNO2S — CID 64629576

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2FNO2S/c1-7(6-19(3,17)18)16-8(2)9-4-12(15)11(14)5-10(9)13/h4-5,7-8,16H,6H2,1-3H3
InChIKeyKCPRVQTZHFGOKH-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.22
Rot. Bonds5

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 64629576) has the molecular formula C12H16Cl2FNO2S and a molecular weight of 328.24 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID64629576
Molecular FormulaC12H16Cl2FNO2S
Molecular Weight328.24 g/mol
Exact Mass327.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2FNO2S/c1-7(6-19(3,17)18)16-8(2)9-4-12(15)11(14)5-10(9)13/h4-5,7-8,16H,6H2,1-3H3
InChIKeyKCPRVQTZHFGOKH-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 53531683
(2-Chloro-5-fluorobenzyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine
CID 70786210
N-[1-(4-chlorophenyl)ethyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 75427998
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 103043001
1-(3-chloro-4-fluorophenyl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine
CID 103043344
3,5-Bis(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide
CID 15509376
N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
CID 75426538
4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 75434117
1-(4-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-2-amine
CID 91646932
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropan-1-amine
CID 96540416
N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
CID 99827617

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine (CID 64629576) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is KCPRVQTZHFGOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO2S/c1-7(6-19(3,17)18)16-8(2)9-4-12(15)11(14)5-10(9)13/h4-5,7-8,16H,6H2,1-3H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 328.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64629576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).