N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C26H26Cl2FN3O3S — CID 126069586

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C26H26Cl2FN3O3S/c1-19-8-10-22(11-9-19)36(34,35)32(17-23-24(28)6-3-7-25(23)29)18-26(33)31-14-12-30(13-15-31)21-5-2-4-20(27)16-21/h2-11,16H,12-15,17-18H2,1H3
InChIKeyIOYJBAXCKAYVKK-UHFFFAOYSA-N
MW550.48 g/mol
LogP4.98
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 126069586) has the molecular formula C26H26Cl2FN3O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID126069586
Molecular FormulaC26H26Cl2FN3O3S
Molecular Weight550.48 g/mol
Exact Mass549.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C26H26Cl2FN3O3S/c1-19-8-10-22(11-9-19)36(34,35)32(17-23-24(28)6-3-7-25(23)29)18-26(33)31-14-12-30(13-15-31)21-5-2-4-20(27)16-21/h2-11,16H,12-15,17-18H2,1H3
InChIKeyIOYJBAXCKAYVKK-UHFFFAOYSA-N
XLogP4.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126014173
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[(2,6-dichlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 1329397
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-(4-chloro-2-methylphenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126154958
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-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1018625
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
2-[(2-chloro-6-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methoxyphenyl)-N-methylacetamide
CID 100792892
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 21373024

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 126069586) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is IOYJBAXCKAYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3S/c1-19-8-10-22(11-9-19)36(34,35)32(17-23-24(28)6-3-7-25(23)29)18-26(33)31-14-12-30(13-15-31)21-5-2-4-20(27)16-21/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 550.48 g/mol, XLogP of 4.98, 7 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-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 126069586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).