[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C26H24Cl2FN3O5S — CID 4966154

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H24Cl2FN3O5S/c1-17-21(27)3-2-4-23(17)30-25(33)16-37-26(34)18-5-10-22(28)24(15-18)38(35,36)32-13-11-31(12-14-32)20-8-6-19(29)7-9-20/h2-10,15H,11-14,16H2,1H3,(H,30,33)
InChIKeyAMFVOSHYVGWBAZ-UHFFFAOYSA-N
MW580.47 g/mol
LogP4.75
Rot. Bonds7

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 4966154) has the molecular formula C26H24Cl2FN3O5S and a molecular weight of 580.47 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID4966154
Molecular FormulaC26H24Cl2FN3O5S
Molecular Weight580.47 g/mol
Exact Mass579.08
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H24Cl2FN3O5S/c1-17-21(27)3-2-4-23(17)30-25(33)16-37-26(34)18-5-10-22(28)24(15-18)38(35,36)32-13-11-31(12-14-32)20-8-6-19(29)7-9-20/h2-10,15H,11-14,16H2,1H3,(H,30,33)
InChIKeyAMFVOSHYVGWBAZ-UHFFFAOYSA-N
XLogP4.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596385
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 4966154) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is AMFVOSHYVGWBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O5S/c1-17-21(27)3-2-4-23(17)30-25(33)16-37-26(34)18-5-10-22(28)24(15-18)38(35,36)32-13-11-31(12-14-32)20-8-6-19(29)7-9-20/h2-10,15H,11-14,16H2,1H3,(H,30,33).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 580.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 4966154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).