6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide

C28H31N5O3S — CID 166401834

IUPAC6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide
SMILESCc1ccc(C2CN(c3ccc(S(=O)(=O)NCCc4ccnn4-c4ccccc4)cn3)CCO2)c(C)c1
InChIInChI=1S/C28H31N5O3S/c1-21-8-10-26(22(2)18-21)27-20-32(16-17-36-27)28-11-9-25(19-29-28)37(34,35)31-15-13-24-12-14-30-33(24)23-6-4-3-5-7-23/h3-12,14,18-19,27,31H,13,15-17,20H2,1-2H3
InChIKeyXGAYREBVTIHTNS-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.98
Rot. Bonds8

About 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide

6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide (PubChem CID 166401834) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide
PubChem CID166401834
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide
SMILESCc1ccc(C2CN(c3ccc(S(=O)(=O)NCCc4ccnn4-c4ccccc4)cn3)CCO2)c(C)c1
InChIInChI=1S/C28H31N5O3S/c1-21-8-10-26(22(2)18-21)27-20-32(16-17-36-27)28-11-9-25(19-29-28)37(34,35)31-15-13-24-12-14-30-33(24)23-6-4-3-5-7-23/h3-12,14,18-19,27,31H,13,15-17,20H2,1-2H3
InChIKeyXGAYREBVTIHTNS-UHFFFAOYSA-N
XLogP3.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide (CID 166401834) is 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide is Cc1ccc(C2CN(c3ccc(S(=O)(=O)NCCc4ccnn4-c4ccccc4)cn3)CCO2)c(C)c1.
What is the InChIKey of 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide?
The InChIKey is XGAYREBVTIHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-21-8-10-26(22(2)18-21)27-20-32(16-17-36-27)28-11-9-25(19-29-28)37(34,35)31-15-13-24-12-14-30-33(24)23-6-4-3-5-7-23/h3-12,14,18-19,27,31H,13,15-17,20H2,1-2H3.
What are the key properties of 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide?
6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide has a molecular weight of 517.66 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-dimethylphenyl)morpholin-4-yl]-N-[2-(2-phenylpyrazol-3-yl)ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 166401834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).