N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide

C26H27ClFN3O4S — CID 2969910

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-2-35-24-10-8-22(9-11-24)31(36(33,34)25-12-6-21(28)7-13-25)19-26(32)30-16-14-29(15-17-30)23-5-3-4-20(27)18-23/h3-13,18H,2,14-17,19H2,1H3
InChIKeyDADIMHWMRRNWEO-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.42
Rot. Bonds8

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide (PubChem CID 2969910) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
PubChem CID2969910
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
SMILESCCOc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H27ClFN3O4S/c1-2-35-24-10-8-22(9-11-24)31(36(33,34)25-12-6-21(28)7-13-25)19-26(32)30-16-14-29(15-17-30)23-5-3-4-20(27)18-23/h3-13,18H,2,14-17,19H2,1H3
InChIKeyDADIMHWMRRNWEO-UHFFFAOYSA-N
XLogP4.42
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
4-ethoxy-N-(4-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1137873
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30269019
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368273
N-(4-ethoxyphenyl)-3,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 4518624

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide (CID 2969910) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide is CCOc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide?
The InChIKey is DADIMHWMRRNWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-2-35-24-10-8-22(9-11-24)31(36(33,34)25-12-6-21(28)7-13-25)19-26(32)30-16-14-29(15-17-30)23-5-3-4-20(27)18-23/h3-13,18H,2,14-17,19H2,1H3.
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide has a molecular weight of 532.04 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 2969910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).