N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide

C20H24Cl2FN3O2S — CID 68617965

IUPACN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCN1CCN(CCN(c2ccc(-c3ccc(Cl)c(F)c3)c(Cl)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C20H24Cl2FN3O2S/c1-24-7-9-25(10-8-24)11-12-26(29(2,27)28)16-4-5-17(19(22)14-16)15-3-6-18(21)20(23)13-15/h3-6,13-14H,7-12H2,1-2H3
InChIKeyQEHRKZSNMNIAJB-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.81
Rot. Bonds6

About N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide

N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide (PubChem CID 68617965) has the molecular formula C20H24Cl2FN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide
PubChem CID68617965
Molecular FormulaC20H24Cl2FN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.10
IUPAC NameN-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCN1CCN(CCN(c2ccc(-c3ccc(Cl)c(F)c3)c(Cl)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C20H24Cl2FN3O2S/c1-24-7-9-25(10-8-24)11-12-26(29(2,27)28)16-4-5-17(19(22)14-16)15-3-6-18(21)20(23)13-15/h3-6,13-14H,7-12H2,1-2H3
InChIKeyQEHRKZSNMNIAJB-UHFFFAOYSA-N
XLogP3.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide (CID 68617965) is N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide is CN1CCN(CCN(c2ccc(-c3ccc(Cl)c(F)c3)c(Cl)c2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide?
The InChIKey is QEHRKZSNMNIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2FN3O2S/c1-24-7-9-25(10-8-24)11-12-26(29(2,27)28)16-4-5-17(19(22)14-16)15-3-6-18(21)20(23)13-15/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide?
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide has a molecular weight of 460.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 68617965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).