methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

C20H22FN3O5S — CID 55366799

IUPACmethyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O5S/c1-29-20(26)17-4-2-3-5-18(17)30(27,28)24-12-10-23(11-13-24)14-19(25)22-16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyLGNOPBFUDPLUNJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.56
Rot. Bonds6

About methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 55366799) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID55366799
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Namemethyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O5S/c1-29-20(26)17-4-2-3-5-18(17)30(27,28)24-12-10-23(11-13-24)14-19(25)22-16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3,(H,22,25)
InChIKeyLGNOPBFUDPLUNJ-UHFFFAOYSA-N
XLogP1.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 3720781
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 8749430
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-phenylacetamide
CID 8749460
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
N-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747486
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 34700506
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 29354188
N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 3720770
2-(4-cyclopropylsulfonylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 155980857
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(4-ethylphenyl)acetamide
CID 9286797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (CID 55366799) is methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is LGNOPBFUDPLUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-29-20(26)17-4-2-3-5-18(17)30(27,28)24-12-10-23(11-13-24)14-19(25)22-16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3,(H,22,25).
What are the key properties of methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 435.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55366799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).