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

C26H29ClFN3O3S — CID 45275015

IUPACN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)NCC(c2ccc(Cl)cc2F)N2CCN(C)CC2)cc1
InChIInChI=1S/C26H29ClFN3O3S/c1-19-5-3-4-6-26(19)34-21-8-10-22(11-9-21)35(32,33)29-18-25(31-15-13-30(2)14-16-31)23-12-7-20(27)17-24(23)28/h3-12,17,25,29H,13-16,18H2,1-2H3
InChIKeyBMNMHYNMGKIEIK-UHFFFAOYSA-N
MW518.05 g/mol
LogP4.85
Rot. Bonds8

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

N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide (PubChem CID 45275015) has the molecular formula C26H29ClFN3O3S and a molecular weight of 518.05 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide
PubChem CID45275015
Molecular FormulaC26H29ClFN3O3S
Molecular Weight518.05 g/mol
Exact Mass517.16
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)NCC(c2ccc(Cl)cc2F)N2CCN(C)CC2)cc1
InChIInChI=1S/C26H29ClFN3O3S/c1-19-5-3-4-6-26(19)34-21-8-10-22(11-9-21)35(32,33)29-18-25(31-15-13-30(2)14-16-31)23-12-7-20(27)17-24(23)28/h3-12,17,25,29H,13-16,18H2,1-2H3
InChIKeyBMNMHYNMGKIEIK-UHFFFAOYSA-N
XLogP4.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 54.85
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
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
N-[2-(azepan-1-yl)-2-(4-fluoro-2-methoxyphenyl)ethyl]-3-chloro-4-fluorobenzenesulfonamide
CID 49862084
3-chloro-N-[1-[3-(2-phenylphenoxy)propyl]piperidin-4-yl]benzenesulfonamide
CID 145975106
3-chloro-N-[1-[1-(2-phenylphenoxy)propan-2-yl]piperidin-4-yl]benzenesulfonamide
CID 145976890
4-[2-[[2-[(4-Chlorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 2969266
4-(3-Chloro-4-fluorophenoxy)-3-(2,8-diazaspiro[4.5]decan-2-ylmethyl)benzenesulfonamide
CID 156011326
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-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]benzenesulfonamide
CID 156017941

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide (CID 45275015) is N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide is Cc1ccccc1Oc1ccc(S(=O)(=O)NCC(c2ccc(Cl)cc2F)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide?
The InChIKey is BMNMHYNMGKIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O3S/c1-19-5-3-4-6-26(19)34-21-8-10-22(11-9-21)35(32,33)29-18-25(31-15-13-30(2)14-16-31)23-12-7-20(27)17-24(23)28/h3-12,17,25,29H,13-16,18H2,1-2H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide?
N-[2-(4-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(2-methylphenoxy)benzenesulfonamide has a molecular weight of 518.05 g/mol, XLogP of 4.85, 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-methylphenoxy)benzenesulfonamide is sourced from PubChem (CID 45275015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).