N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide

C25H27ClFN3O3S — CID 45275768

IUPACN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H27ClFN3O3S/c1-29-13-15-30(16-14-29)25(23-12-7-19(26)17-24(23)27)18-28-34(31,32)22-10-8-21(9-11-22)33-20-5-3-2-4-6-20/h2-12,17,25,28H,13-16,18H2,1H3
InChIKeyDLEJYZCBSRHQKK-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.54
Rot. Bonds8

About N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide

N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 45275768) has the molecular formula C25H27ClFN3O3S and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
PubChem CID45275768
Molecular FormulaC25H27ClFN3O3S
Molecular Weight504.03 g/mol
Exact Mass503.14
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H27ClFN3O3S/c1-29-13-15-30(16-14-29)25(23-12-7-19(26)17-24(23)27)18-28-34(31,32)22-10-8-21(9-11-22)33-20-5-3-2-4-6-20/h2-12,17,25,28H,13-16,18H2,1H3
InChIKeyDLEJYZCBSRHQKK-UHFFFAOYSA-N
XLogP4.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1360786
1-(4-Chloro-benzyl)-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 651944
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16812940
N-[[1-[(2-chlorophenyl)methyl]piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 24817538
N-[2-(azepan-1-yl)-2-(4-fluoro-2-methoxyphenyl)ethyl]-4-chlorobenzenesulfonamide
CID 49862083
4-[2-[[2-[(4-Chlorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 2969266
4-(3-Chloro-4-fluorophenoxy)-3-[(4-methylpiperazin-1-yl)methyl]benzenesulfonamide
CID 156013548
3-[(3-Aminoazetidin-1-yl)methyl]-4-(3-chloro-4-fluorophenoxy)benzenesulfonamide
CID 156014197
4-(3-Chloro-4-fluorophenoxy)-3-(piperazin-1-ylmethyl)benzenesulfonamide
CID 156018090
3-[[4-(2-Aminoethyl)piperazin-1-yl]methyl]-4-(3-chloro-4-fluorophenoxy)benzenesulfonamide
CID 156020543
US9630929, Example 96
CID 89556083
N-((1-benzylpiperidin-4-yl)methyl)-4-ethoxy-3-fluorobenzenesulfonamide
CID 16887824

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide (CID 45275768) is N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide is CN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is DLEJYZCBSRHQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3S/c1-29-13-15-30(16-14-29)25(23-12-7-19(26)17-24(23)27)18-28-34(31,32)22-10-8-21(9-11-22)33-20-5-3-2-4-6-20/h2-12,17,25,28H,13-16,18H2,1H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide?
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 504.03 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 45275768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).