4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid

C21H16ClFN2O5S — CID 58957179

IUPAC4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIInChI=1S/C21H16ClFN2O5S/c22-15-4-1-13-10-16(5-2-12(13)9-15)31(29,30)24-18-7-8-25(20(18)26)19-6-3-14(21(27)28)11-17(19)23/h1-6,9-11,18,24H,7-8H2,(H,27,28)
InChIKeyYDFHYALGWNZHBA-UHFFFAOYSA-N
MW462.89 g/mol
LogP3.41
Rot. Bonds5

About 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid

4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid (PubChem CID 58957179) has the molecular formula C21H16ClFN2O5S and a molecular weight of 462.89 g/mol. Its IUPAC name is 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
PubChem CID58957179
Molecular FormulaC21H16ClFN2O5S
Molecular Weight462.89 g/mol
Exact Mass462.05
IUPAC Name4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1
InChIInChI=1S/C21H16ClFN2O5S/c22-15-4-1-13-10-16(5-2-12(13)9-15)31(29,30)24-18-7-8-25(20(18)26)19-6-3-14(21(27)28)11-17(19)23/h1-6,9-11,18,24H,7-8H2,(H,27,28)
InChIKeyYDFHYALGWNZHBA-UHFFFAOYSA-N
XLogP3.41
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[1-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 21114322
6-chloro-N-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 21114323
6-chloro-N-[1-[4-[1-[ethyl(methyl)amino]ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11249134
(2R)-2-[(3R)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoic acid
CID 69058635
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]butanoic acid
CID 22016962
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878
2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 59056535
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid
CID 11712273
tert-butyl 2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate
CID 22017175
6-chloro-N-[1-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91002464
6-chloro-N-[(3S)-1-[(2S)-1-(2,5-dihydropyrrol-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 69329224
6-chloro-N-[1-[(2S)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 91066937

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid (CID 58957179) is 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(N2CCC(NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1.
What is the InChIKey of 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
The InChIKey is YDFHYALGWNZHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O5S/c22-15-4-1-13-10-16(5-2-12(13)9-15)31(29,30)24-18-7-8-25(20(18)26)19-6-3-14(21(27)28)11-17(19)23/h1-6,9-11,18,24H,7-8H2,(H,27,28).
What are the key properties of 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid?
4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 462.89 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 58957179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).