N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline

C20H25ClFN3O3S — CID 58707316

IUPACN-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
SMILESCOc1c(Cl)cc(F)cc1C(C)Nc1cc(N2CCNCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H25ClFN3O3S/c1-13(16-10-14(22)11-17(21)20(16)28-2)24-18-12-15(25-8-6-23-7-9-25)4-5-19(18)29(3,26)27/h4-5,10-13,23-24H,6-9H2,1-3H3
InChIKeyWNJZPFKQVATALT-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.47
Rot. Bonds6

About N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline

N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline (PubChem CID 58707316) has the molecular formula C20H25ClFN3O3S and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
PubChem CID58707316
Molecular FormulaC20H25ClFN3O3S
Molecular Weight441.96 g/mol
Exact Mass441.13
IUPAC NameN-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
SMILESCOc1c(Cl)cc(F)cc1C(C)Nc1cc(N2CCNCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H25ClFN3O3S/c1-13(16-10-14(22)11-17(21)20(16)28-2)24-18-12-15(25-8-6-23-7-9-25)4-5-19(18)29(3,26)27/h4-5,10-13,23-24H,6-9H2,1-3H3
InChIKeyWNJZPFKQVATALT-UHFFFAOYSA-N
XLogP3.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
The IUPAC name of N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline (CID 58707316) is N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline.
What is the SMILES notation for N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
The canonical SMILES for N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline is COc1c(Cl)cc(F)cc1C(C)Nc1cc(N2CCNCC2)ccc1S(C)(=O)=O.
What is the InChIKey of N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
The InChIKey is WNJZPFKQVATALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S/c1-13(16-10-14(22)11-17(21)20(16)28-2)24-18-12-15(25-8-6-23-7-9-25)4-5-19(18)29(3,26)27/h4-5,10-13,23-24H,6-9H2,1-3H3.
What are the key properties of N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline has a molecular weight of 441.96 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-5-fluoro-2-methoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline is sourced from PubChem (CID 58707316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).