N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C26H26Cl2FN3O3S — CID 1018625

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H26Cl2FN3O3S/c1-19-2-9-23(10-3-19)36(34,35)32(17-20-4-11-24(27)25(28)16-20)18-26(33)31-14-12-30(13-15-31)22-7-5-21(29)6-8-22/h2-11,16H,12-15,17-18H2,1H3
InChIKeyANWGZZIWIVQBKB-UHFFFAOYSA-N
MW550.48 g/mol
LogP4.98
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 1018625) has the molecular formula C26H26Cl2FN3O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID1018625
Molecular FormulaC26H26Cl2FN3O3S
Molecular Weight550.48 g/mol
Exact Mass549.11
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H26Cl2FN3O3S/c1-19-2-9-23(10-3-19)36(34,35)32(17-20-4-11-24(27)25(28)16-20)18-26(33)31-14-12-30(13-15-31)22-7-5-21(29)6-8-22/h2-11,16H,12-15,17-18H2,1H3
InChIKeyANWGZZIWIVQBKB-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-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2925027
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)-N-methylacetamide
CID 100791896
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126072158
4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126069586
4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 4310490
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373537
4-methyl-N-[(3-methylphenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1305731
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 1018625) is N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is ANWGZZIWIVQBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3S/c1-19-2-9-23(10-3-19)36(34,35)32(17-20-4-11-24(27)25(28)16-20)18-26(33)31-14-12-30(13-15-31)22-7-5-21(29)6-8-22/h2-11,16H,12-15,17-18H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)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-[(3,4-dichlorophenyl)methyl]-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).