3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid

C17H18N4O4S — CID 167986474

IUPAC3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid
SMILESCCc1ccccc1C(CC(=O)O)NS(=O)(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H18N4O4S/c1-2-11-5-3-4-6-13(11)15(10-17(22)23)20-26(24,25)12-7-8-14-16(9-12)19-21-18-14/h3-9,15,20H,2,10H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyZKQOZNVTOQKDRO-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.01
Rot. Bonds7

About 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid

3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid (PubChem CID 167986474) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid
PubChem CID167986474
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid
SMILESCCc1ccccc1C(CC(=O)O)NS(=O)(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C17H18N4O4S/c1-2-11-5-3-4-6-13(11)15(10-17(22)23)20-26(24,25)12-7-8-14-16(9-12)19-21-18-14/h3-9,15,20H,2,10H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyZKQOZNVTOQKDRO-UHFFFAOYSA-N
XLogP2.01
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid?
The IUPAC name of 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid (CID 167986474) is 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid.
What is the SMILES notation for 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid?
The canonical SMILES for 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid is CCc1ccccc1C(CC(=O)O)NS(=O)(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid?
The InChIKey is ZKQOZNVTOQKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-11-5-3-4-6-13(11)15(10-17(22)23)20-26(24,25)12-7-8-14-16(9-12)19-21-18-14/h3-9,15,20H,2,10H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid?
3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-ylsulfonylamino)-3-(2-ethylphenyl)propanoic acid is sourced from PubChem (CID 167986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).