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

C22H19Cl2FN4O3S — CID 118412421

IUPAC3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide
SMILESCc1ccc(Cl)cc1Nc1c(C(=O)N2CC(c3ccc(F)cc3)C2)cnc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C22H19Cl2FN4O3S/c1-12-2-5-15(23)8-18(12)28-20-17(9-27-21(19(20)24)33(26,31)32)22(30)29-10-14(11-29)13-3-6-16(25)7-4-13/h2-9,14H,10-11H2,1H3,(H,27,28)(H2,26,31,32)
InChIKeyLJMCBOQPLGXZMR-UHFFFAOYSA-N
MW509.39 g/mol
LogP4.47
Rot. Bonds5

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

3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide (PubChem CID 118412421) has the molecular formula C22H19Cl2FN4O3S and a molecular weight of 509.39 g/mol. Its IUPAC name is 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide
PubChem CID118412421
Molecular FormulaC22H19Cl2FN4O3S
Molecular Weight509.39 g/mol
Exact Mass508.05
IUPAC Name3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide
SMILESCc1ccc(Cl)cc1Nc1c(C(=O)N2CC(c3ccc(F)cc3)C2)cnc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C22H19Cl2FN4O3S/c1-12-2-5-15(23)8-18(12)28-20-17(9-27-21(19(20)24)33(26,31)32)22(30)29-10-14(11-29)13-3-6-16(25)7-4-13/h2-9,14H,10-11H2,1H3,(H,27,28)(H2,26,31,32)
InChIKeyLJMCBOQPLGXZMR-UHFFFAOYSA-N
XLogP4.47
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207
4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
CID 118412792
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
4-(cyclohexylamino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonamide
CID 118412361
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412552
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
3-chloro-4-(5-chloro-2-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyridin-2-one
CID 118430934
4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412671
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-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide?
The IUPAC name of 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide (CID 118412421) is 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide.
What is the SMILES notation for 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide?
The canonical SMILES for 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide is Cc1ccc(Cl)cc1Nc1c(C(=O)N2CC(c3ccc(F)cc3)C2)cnc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide?
The InChIKey is LJMCBOQPLGXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3S/c1-12-2-5-15(23)8-18(12)28-20-17(9-27-21(19(20)24)33(26,31)32)22(30)29-10-14(11-29)13-3-6-16(25)7-4-13/h2-9,14H,10-11H2,1H3,(H,27,28)(H2,26,31,32).
What are the key properties of 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide?
3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide has a molecular weight of 509.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide is sourced from PubChem (CID 118412421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).