2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid

C17H22ClFN2O4S — CID 75495736

IUPAC2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc(F)c1Cl
InChIInChI=1S/C17H22ClFN2O4S/c18-16-14(17(22)23)10-13(11-15(16)19)26(24,25)21-8-4-12(5-9-21)20-6-2-1-3-7-20/h10-12H,1-9H2,(H,22,23)
InChIKeyFTGRNAYMQAYLLL-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid

2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 75495736) has the molecular formula C17H22ClFN2O4S and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID75495736
Molecular FormulaC17H22ClFN2O4S
Molecular Weight404.89 g/mol
Exact Mass404.10
IUPAC Name2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc(F)c1Cl
InChIInChI=1S/C17H22ClFN2O4S/c18-16-14(17(22)23)10-13(11-15(16)19)26(24,25)21-8-4-12(5-9-21)20-6-2-1-3-7-20/h10-12H,1-9H2,(H,22,23)
InChIKeyFTGRNAYMQAYLLL-UHFFFAOYSA-N
XLogP2.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
2-chloro-3-fluoro-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 99702645
2-chloro-5-(cyclopropylmethylsulfonyl)-3-fluorobenzoic acid
CID 81461957
2,4-dichloro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 124705019
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20974074
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
2-chloro-3-fluoro-5-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 81451741
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
1-(2-fluorophenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 51892276
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-piperidin-1-ylpiperidine
CID 71890474
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
CID 81451931
1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid (CID 75495736) is 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is FTGRNAYMQAYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4S/c18-16-14(17(22)23)10-13(11-15(16)19)26(24,25)21-8-4-12(5-9-21)20-6-2-1-3-7-20/h10-12H,1-9H2,(H,22,23).
What are the key properties of 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid?
2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 404.89 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 75495736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).