(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H19F2N3O6S — CID 56650982

IUPAC(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)c1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H19F2N3O6S/c25-19-10-9-16(13-20(19)26)36(34,35)15-7-5-14(6-8-15)22(30)18(24(32)33)11-12-29-23(31)17-3-1-2-4-21(17)27-28-29/h1-10,13,18,22,30H,11-12H2,(H,32,33)/t18-,22+/m0/s1
InChIKeyQFIKWQOJMYPPBW-PGRDOPGGSA-N
MW515.49 g/mol
LogP2.73
Rot. Bonds8

About (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56650982) has the molecular formula C24H19F2N3O6S and a molecular weight of 515.49 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56650982
Molecular FormulaC24H19F2N3O6S
Molecular Weight515.49 g/mol
Exact Mass515.10
IUPAC Name(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)c1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C24H19F2N3O6S/c25-19-10-9-16(13-20(19)26)36(34,35)15-7-5-14(6-8-15)22(30)18(24(32)33)11-12-29-23(31)17-3-1-2-4-21(17)27-28-29/h1-10,13,18,22,30H,11-12H2,(H,32,33)/t18-,22+/m0/s1
InChIKeyQFIKWQOJMYPPBW-PGRDOPGGSA-N
XLogP2.73
TPSA139.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56650982) is (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)c1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is QFIKWQOJMYPPBW-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H19F2N3O6S/c25-19-10-9-16(13-20(19)26)36(34,35)15-7-5-14(6-8-15)22(30)18(24(32)33)11-12-29-23(31)17-3-1-2-4-21(17)27-28-29/h1-10,13,18,22,30H,11-12H2,(H,32,33)/t18-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 515.49 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56650982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).