4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid

C23H20BrClFN3O4S — CID 118412671

IUPAC4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
SMILESO=C(c1cnc(S(=O)(=O)O)c(Cl)c1Nc1cccc(Br)c1)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H20BrClFN3O4S/c24-16-2-1-3-18(12-16)28-21-19(13-27-22(20(21)25)34(31,32)33)23(30)29-10-8-15(9-11-29)14-4-6-17(26)7-5-14/h1-7,12-13,15H,8-11H2,(H,27,28)(H,31,32,33)
InChIKeyDFTVKLVPEAJHQU-UHFFFAOYSA-N
MW568.85 g/mol
LogP5.65
Rot. Bonds5

About 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid

4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid (PubChem CID 118412671) has the molecular formula C23H20BrClFN3O4S and a molecular weight of 568.85 g/mol. Its IUPAC name is 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid.

Molecular Properties

Compound Name4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
PubChem CID118412671
Molecular FormulaC23H20BrClFN3O4S
Molecular Weight568.85 g/mol
Exact Mass567.00
IUPAC Name4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
SMILESO=C(c1cnc(S(=O)(=O)O)c(Cl)c1Nc1cccc(Br)c1)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H20BrClFN3O4S/c24-16-2-1-3-18(12-16)28-21-19(13-27-22(20(21)25)34(31,32)33)23(30)29-10-8-15(9-11-29)14-4-6-17(26)7-5-14/h1-7,12-13,15H,8-11H2,(H,27,28)(H,31,32,33)
InChIKeyDFTVKLVPEAJHQU-UHFFFAOYSA-N
XLogP5.65
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
CID 118412574
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
CID 118412792
3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412552
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412379
[6-chloro-4-(quinolin-6-ylamino)-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412572
4-(cyclohexylamino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonamide
CID 118412361
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
The IUPAC name of 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid (CID 118412671) is 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid.
What is the SMILES notation for 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
The canonical SMILES for 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid is O=C(c1cnc(S(=O)(=O)O)c(Cl)c1Nc1cccc(Br)c1)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
The InChIKey is DFTVKLVPEAJHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFN3O4S/c24-16-2-1-3-18(12-16)28-21-19(13-27-22(20(21)25)34(31,32)33)23(30)29-10-8-15(9-11-29)14-4-6-17(26)7-5-14/h1-7,12-13,15H,8-11H2,(H,27,28)(H,31,32,33).
What are the key properties of 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid has a molecular weight of 568.85 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid is sourced from PubChem (CID 118412671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).