2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid

C25H19ClF3N3O5S — CID 56960593

IUPAC2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
SMILESO=C(O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)S(=O)(=O)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClF3N3O5S/c26-19-8-5-17(6-9-19)16-3-1-15(2-4-16)14-38(36,37)22(24(34)35)11-12-32-23(33)20-10-7-18(25(27,28)29)13-21(20)30-31-32/h1-10,13,22H,11-12,14H2,(H,34,35)
InChIKeyADRJCXGMFSNKME-UHFFFAOYSA-N
MW565.96 g/mol
LogP4.59
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid

2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid (PubChem CID 56960593) has the molecular formula C25H19ClF3N3O5S and a molecular weight of 565.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
PubChem CID56960593
Molecular FormulaC25H19ClF3N3O5S
Molecular Weight565.96 g/mol
Exact Mass565.07
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
SMILESO=C(O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)S(=O)(=O)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClF3N3O5S/c26-19-8-5-17(6-9-19)16-3-1-15(2-4-16)14-38(36,37)22(24(34)35)11-12-32-23(33)20-10-7-18(25(27,28)29)13-21(20)30-31-32/h1-10,13,22H,11-12,14H2,(H,34,35)
InChIKeyADRJCXGMFSNKME-UHFFFAOYSA-N
XLogP4.59
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid (CID 56960593) is 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid is O=C(O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)S(=O)(=O)Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The InChIKey is ADRJCXGMFSNKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O5S/c26-19-8-5-17(6-9-19)16-3-1-15(2-4-16)14-38(36,37)22(24(34)35)11-12-32-23(33)20-10-7-18(25(27,28)29)13-21(20)30-31-32/h1-10,13,22H,11-12,14H2,(H,34,35).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid has a molecular weight of 565.96 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid is sourced from PubChem (CID 56960593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).