6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C22H31N3O4S — CID 53004833

IUPAC6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H31N3O4S/c1-14(2)12-25(13-15(3)4)21-20(10-18(11-23-21)22(26)27)24-30(28,29)19-8-16(5)7-17(6)9-19/h7-11,14-15,24H,12-13H2,1-6H3,(H,26,27)
InChIKeyHCJIWGXQWDISPY-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.32
Rot. Bonds9

About 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53004833) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53004833
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Name6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H31N3O4S/c1-14(2)12-25(13-15(3)4)21-20(10-18(11-23-21)22(26)27)24-30(28,29)19-8-16(5)7-17(6)9-19/h7-11,14-15,24H,12-13H2,1-6H3,(H,26,27)
InChIKeyHCJIWGXQWDISPY-UHFFFAOYSA-N
XLogP4.32
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53004833) is 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1cc(C)cc(S(=O)(=O)Nc2cc(C(=O)O)cnc2N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is HCJIWGXQWDISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-14(2)12-25(13-15(3)4)21-20(10-18(11-23-21)22(26)27)24-30(28,29)19-8-16(5)7-17(6)9-19/h7-11,14-15,24H,12-13H2,1-6H3,(H,26,27).
What are the key properties of 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 433.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53004833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).