5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid

C22H26ClN5O4S — CID 53024953

IUPAC5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
SMILESCCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)c1C
InChIInChI=1S/C22H26ClN5O4S/c1-5-28-15(3)17(14(2)25-28)10-11-27(4)21-18(22(29)30)12-16(13-24-21)26-33(31,32)20-9-7-6-8-19(20)23/h6-9,12-13,26H,5,10-11H2,1-4H3,(H,29,30)
InChIKeyXIYSPTASKYPVNB-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.75
Rot. Bonds9

About 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid

5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid (PubChem CID 53024953) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
PubChem CID53024953
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC Name5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
SMILESCCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)c1C
InChIInChI=1S/C22H26ClN5O4S/c1-5-28-15(3)17(14(2)25-28)10-11-27(4)21-18(22(29)30)12-16(13-24-21)26-33(31,32)20-9-7-6-8-19(20)23/h6-9,12-13,26H,5,10-11H2,1-4H3,(H,29,30)
InChIKeyXIYSPTASKYPVNB-UHFFFAOYSA-N
XLogP3.75
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid (CID 53024953) is 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid is CCn1nc(C)c(CCN(C)c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)O)c1C.
What is the InChIKey of 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid?
The InChIKey is XIYSPTASKYPVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-5-28-15(3)17(14(2)25-28)10-11-27(4)21-18(22(29)30)12-16(13-24-21)26-33(31,32)20-9-7-6-8-19(20)23/h6-9,12-13,26H,5,10-11H2,1-4H3,(H,29,30).
What are the key properties of 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid?
5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid has a molecular weight of 492.00 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).