3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide

C24H24ClFN4O4S — CID 118412552

IUPAC3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
SMILESCc1cccc(Nc2c(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cnc(S(N)(=O)=O)c2Cl)c1
InChIInChI=1S/C24H24ClFN4O4S/c1-15-3-2-4-18(13-15)29-21-19(14-28-22(20(21)25)35(27,33)34)23(31)30-11-9-24(32,10-12-30)16-5-7-17(26)8-6-16/h2-8,13-14,32H,9-12H2,1H3,(H,28,29)(H2,27,33,34)
InChIKeyXJSGRHMOMHBZIJ-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.70
Rot. Bonds5

About 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide

3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide (PubChem CID 118412552) has the molecular formula C24H24ClFN4O4S and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
PubChem CID118412552
Molecular FormulaC24H24ClFN4O4S
Molecular Weight519.00 g/mol
Exact Mass518.12
IUPAC Name3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
SMILESCc1cccc(Nc2c(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cnc(S(N)(=O)=O)c2Cl)c1
InChIInChI=1S/C24H24ClFN4O4S/c1-15-3-2-4-18(13-15)29-21-19(14-28-22(20(21)25)35(27,33)34)23(31)30-11-9-24(32,10-12-30)16-5-7-17(26)8-6-16/h2-8,13-14,32H,9-12H2,1H3,(H,28,29)(H2,27,33,34)
InChIKeyXJSGRHMOMHBZIJ-UHFFFAOYSA-N
XLogP3.70
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412379
3-chloro-5-[3-(2-chlorophenyl)piperazine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 134346430
5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
CID 118412574
4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412671
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412421
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methylanilino)-3-pyridinyl]methanone
CID 109237606
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207
4-(cyclohexylamino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonamide
CID 118412361
4-(2-fluoro-4-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412317

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?
The IUPAC name of 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide (CID 118412552) is 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide.
What is the SMILES notation for 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?
The canonical SMILES for 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide is Cc1cccc(Nc2c(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cnc(S(N)(=O)=O)c2Cl)c1.
What is the InChIKey of 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?
The InChIKey is XJSGRHMOMHBZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O4S/c1-15-3-2-4-18(13-15)29-21-19(14-28-22(20(21)25)35(27,33)34)23(31)30-11-9-24(32,10-12-30)16-5-7-17(26)8-6-16/h2-8,13-14,32H,9-12H2,1H3,(H,28,29)(H2,27,33,34).
What are the key properties of 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide?
3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide has a molecular weight of 519.00 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide is sourced from PubChem (CID 118412552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).