2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid

C15H18ClFN2O6S — CID 3741176

IUPAC2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CC1
InChIInChI=1S/C15H18ClFN2O6S/c1-2-25-14(20)9-18-3-5-19(6-4-18)26(23,24)13-7-10(15(21)22)11(16)8-12(13)17/h7-8H,2-6,9H2,1H3,(H,21,22)
InChIKeyMZILNDPGWIRRKJ-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.05
Rot. Bonds6

About 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid

2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid (PubChem CID 3741176) has the molecular formula C15H18ClFN2O6S and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid
PubChem CID3741176
Molecular FormulaC15H18ClFN2O6S
Molecular Weight408.84 g/mol
Exact Mass408.06
IUPAC Name2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CC1
InChIInChI=1S/C15H18ClFN2O6S/c1-2-25-14(20)9-18-3-5-19(6-4-18)26(23,24)13-7-10(15(21)22)11(16)8-12(13)17/h7-8H,2-6,9H2,1H3,(H,21,22)
InChIKeyMZILNDPGWIRRKJ-UHFFFAOYSA-N
XLogP1.05
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
CID 52788016
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ethyl 2-[4-(8-chloronaphthalen-1-yl)sulfonylpiperazin-1-yl]acetate
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2-chloro-4-fluoro-5-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzoic acid
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ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
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tert-butyl 2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetate
CID 8771407
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
ethyl 2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]acetate
CID 3781689
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
2-[4-(2-chloro-5-fluorophenyl)sulfonylpiperazin-1-yl]acetic acid
CID 105399674
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid (CID 3741176) is 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid is CCOC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)CC1.
What is the InChIKey of 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid?
The InChIKey is MZILNDPGWIRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O6S/c1-2-25-14(20)9-18-3-5-19(6-4-18)26(23,24)13-7-10(15(21)22)11(16)8-12(13)17/h7-8H,2-6,9H2,1H3,(H,21,22).
What are the key properties of 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid?
2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid has a molecular weight of 408.84 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 3741176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).