5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid

C17H17FN2O6S — CID 75417966

IUPAC5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C17H17FN2O6S/c1-11-2-3-12(18)10-13(11)16(21)19-6-8-20(9-7-19)27(24,25)15-5-4-14(26-15)17(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)
InChIKeyZWYCMPNFJCWKHM-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.57
Rot. Bonds4

About 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid

5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 75417966) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID75417966
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCc1ccc(F)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C17H17FN2O6S/c1-11-2-3-12(18)10-13(11)16(21)19-6-8-20(9-7-19)27(24,25)15-5-4-14(26-15)17(22)23/h2-5,10H,6-9H2,1H3,(H,22,23)
InChIKeyZWYCMPNFJCWKHM-UHFFFAOYSA-N
XLogP1.57
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[Methylbenzylamino]sulfonyl}furan-2-carboxylic acid
CID 3387109
5-[(3-Fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid
CID 29077645
Ethyl 5-[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 37988885
Ethyl 5-[4-[(3,5-difluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 38018443
Ethyl 5-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 39935689
5-[4-(2,4-Difluorobenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 40162610
Ethyl 5-[4-(3,5-difluorobenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 40162618
5-[(2-Fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid
CID 43578509
5-[(4-Fluorophenyl)methyl-methylsulfamoyl]furan-2-carboxylic acid
CID 43578514
[4-(5-Piperidin-1-ylsulfonylfuran-2-carbonyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55634061
[1-[(3-Fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644118
Ethyl 5-[2-[(3,4-difluorophenyl)methyl-methylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650865

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid (CID 75417966) is 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid is Cc1ccc(F)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is ZWYCMPNFJCWKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-11-2-3-12(18)10-13(11)16(21)19-6-8-20(9-7-19)27(24,25)15-5-4-14(26-15)17(22)23/h2-5,10H,6-9H2,1H3,(H,22,23).
What are the key properties of 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 75417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).