2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid

C20H22N4O4S — CID 22246926

IUPAC2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
SMILESCc1cn(-c2ccc(CN(Cc3cccc(CC(=O)O)c3)S(C)(=O)=O)cc2)nn1
InChIInChI=1S/C20H22N4O4S/c1-15-12-24(22-21-15)19-8-6-16(7-9-19)13-23(29(2,27)28)14-18-5-3-4-17(10-18)11-20(25)26/h3-10,12H,11,13-14H2,1-2H3,(H,25,26)
InChIKeyORYANAXWPDBKBF-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.16
Rot. Bonds8

About 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid

2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid (PubChem CID 22246926) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
PubChem CID22246926
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
SMILESCc1cn(-c2ccc(CN(Cc3cccc(CC(=O)O)c3)S(C)(=O)=O)cc2)nn1
InChIInChI=1S/C20H22N4O4S/c1-15-12-24(22-21-15)19-8-6-16(7-9-19)13-23(29(2,27)28)14-18-5-3-4-17(10-18)11-20(25)26/h3-10,12H,11,13-14H2,1-2H3,(H,25,26)
InChIKeyORYANAXWPDBKBF-UHFFFAOYSA-N
XLogP2.16
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid (CID 22246926) is 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid is Cc1cn(-c2ccc(CN(Cc3cccc(CC(=O)O)c3)S(C)(=O)=O)cc2)nn1.
What is the InChIKey of 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
The InChIKey is ORYANAXWPDBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-15-12-24(22-21-15)19-8-6-16(7-9-19)13-23(29(2,27)28)14-18-5-3-4-17(10-18)11-20(25)26/h3-10,12H,11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid?
2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid has a molecular weight of 414.49 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methylsulfonyl-[[4-(4-methyltriazol-1-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 22246926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).