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

C25H26Cl2FN3O3S — CID 45275127

IUPACN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H26Cl2FN3O3S/c1-30-12-14-31(15-13-30)24(21-11-6-18(26)16-23(21)28)17-29-35(32,33)20-9-7-19(8-10-20)34-25-5-3-2-4-22(25)27/h2-11,16,24,29H,12-15,17H2,1H3
InChIKeyUZNLVDLZMCLYBG-UHFFFAOYSA-N
MW538.47 g/mol
LogP5.19
Rot. Bonds8

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

N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide (PubChem CID 45275127) has the molecular formula C25H26Cl2FN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide
PubChem CID45275127
Molecular FormulaC25H26Cl2FN3O3S
Molecular Weight538.47 g/mol
Exact Mass537.11
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H26Cl2FN3O3S/c1-30-12-14-31(15-13-30)24(21-11-6-18(26)16-23(21)28)17-29-35(32,33)20-9-7-19(8-10-20)34-25-5-3-2-4-22(25)27/h2-11,16,24,29H,12-15,17H2,1H3
InChIKeyUZNLVDLZMCLYBG-UHFFFAOYSA-N
XLogP5.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Chloro-benzyl)-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 651944
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
4-(3-chloro-4-fluorophenoxy)-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzenesulfonamide
CID 156011687
3-[[4-(3-Aminopropyl)piperazin-1-yl]methyl]-4-(3-chloro-4-fluorophenoxy)benzenesulfonamide
CID 156012085
4-(3-Chloro-4-fluorophenoxy)-3-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 156016373
4-Benzyl-1-[4-(2-chlorophenoxy)benzenesulfonyl]piperidine
CID 1279848
N-((1-benzylpiperidin-4-yl)methyl)-3-chloro-4-methoxybenzenesulfonamide
CID 16887820
N-{[1-(2-chloro-4-fluorobenzyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide
CID 45212143
1-[(4-Chlorophenyl)-phenylmethyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 46100941
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45274274
N-[2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 45274376

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide (CID 45275127) is N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide is CN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide?
The InChIKey is UZNLVDLZMCLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O3S/c1-30-12-14-31(15-13-30)24(21-11-6-18(26)16-23(21)28)17-29-35(32,33)20-9-7-19(8-10-20)34-25-5-3-2-4-22(25)27/h2-11,16,24,29H,12-15,17H2,1H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide?
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-chlorophenoxy)benzenesulfonamide has a molecular weight of 538.47 g/mol, XLogP of 5.19, 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-(2-chlorophenoxy)benzenesulfonamide is sourced from PubChem (CID 45275127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).