N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide

C20H25ClFN3O3S — CID 112811392

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C20H25ClFN3O3S/c1-23(16-18-19(21)8-5-9-20(18)22)29(26,27)25-12-10-24(11-13-25)14-15-28-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3
InChIKeyUYQRMRSTPSVIMP-UHFFFAOYSA-N
MW441.96 g/mol
LogP2.85
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide (PubChem CID 112811392) has the molecular formula C20H25ClFN3O3S and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide
PubChem CID112811392
Molecular FormulaC20H25ClFN3O3S
Molecular Weight441.96 g/mol
Exact Mass441.13
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C20H25ClFN3O3S/c1-23(16-18-19(21)8-5-9-20(18)22)29(26,27)25-12-10-24(11-13-25)14-15-28-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3
InChIKeyUYQRMRSTPSVIMP-UHFFFAOYSA-N
XLogP2.85
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide (CID 112811392) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide is CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide?
The InChIKey is UYQRMRSTPSVIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S/c1-23(16-18-19(21)8-5-9-20(18)22)29(26,27)25-12-10-24(11-13-25)14-15-28-17-6-3-2-4-7-17/h2-9H,10-16H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide has a molecular weight of 441.96 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-4-(2-phenoxyethyl)piperazine-1-sulfonamide is sourced from PubChem (CID 112811392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).