3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide

C25H27FN4O3S — CID 118412346

IUPAC3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
SMILESCc1c(N)ccc(-c2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc2S(N)(=O)=O)c1C
InChIInChI=1S/C25H27FN4O3S/c1-15-16(2)23(27)8-7-21(15)22-13-19(14-29-24(22)34(28,32)33)25(31)30-11-9-18(10-12-30)17-3-5-20(26)6-4-17/h3-8,13-14,18H,9-12,27H2,1-2H3,(H2,28,32,33)
InChIKeySTYCPKRUEJRHJI-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.75
Rot. Bonds4

About 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide

3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide (PubChem CID 118412346) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
PubChem CID118412346
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
SMILESCc1c(N)ccc(-c2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc2S(N)(=O)=O)c1C
InChIInChI=1S/C25H27FN4O3S/c1-15-16(2)23(27)8-7-21(15)22-13-19(14-29-24(22)34(28,32)33)25(31)30-11-9-18(10-12-30)17-3-5-20(26)6-4-17/h3-8,13-14,18H,9-12,27H2,1-2H3,(H2,28,32,33)
InChIKeySTYCPKRUEJRHJI-UHFFFAOYSA-N
XLogP3.75
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide?
The IUPAC name of 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide (CID 118412346) is 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide.
What is the SMILES notation for 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide?
The canonical SMILES for 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide is Cc1c(N)ccc(-c2cc(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc2S(N)(=O)=O)c1C.
What is the InChIKey of 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide?
The InChIKey is STYCPKRUEJRHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-15-16(2)23(27)8-7-21(15)22-13-19(14-29-24(22)34(28,32)33)25(31)30-11-9-18(10-12-30)17-3-5-20(26)6-4-17/h3-8,13-14,18H,9-12,27H2,1-2H3,(H2,28,32,33).
What are the key properties of 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide?
3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide has a molecular weight of 482.58 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,3-dimethylphenyl)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide is sourced from PubChem (CID 118412346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).