(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid

C25H22ClFN4O6S — CID 56947849

IUPAC(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid
SMILESCOc1ccc(-c2ccc(N([C@H](CCn3nnc4cc(Cl)ccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C25H22ClFN4O6S/c1-37-23-10-5-16(13-20(23)27)15-3-7-18(8-4-15)31(38(2,35)36)22(25(33)34)11-12-30-24(32)19-9-6-17(26)14-21(19)28-29-30/h3-10,13-14,22H,11-12H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyDJSWMDIGWVVWQS-JOCHJYFZSA-N
MW560.99 g/mol
LogP3.57
Rot. Bonds9

About (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid

(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid (PubChem CID 56947849) has the molecular formula C25H22ClFN4O6S and a molecular weight of 560.99 g/mol. Its IUPAC name is (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid
PubChem CID56947849
Molecular FormulaC25H22ClFN4O6S
Molecular Weight560.99 g/mol
Exact Mass560.09
IUPAC Name(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid
SMILESCOc1ccc(-c2ccc(N([C@H](CCn3nnc4cc(Cl)ccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C25H22ClFN4O6S/c1-37-23-10-5-16(13-20(23)27)15-3-7-18(8-4-15)31(38(2,35)36)22(25(33)34)11-12-30-24(32)19-9-6-17(26)14-21(19)28-29-30/h3-10,13-14,22H,11-12H2,1-2H3,(H,33,34)/t22-/m1/s1
InChIKeyDJSWMDIGWVVWQS-JOCHJYFZSA-N
XLogP3.57
TPSA131.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.99
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]butanoic acid
CID 56949181
(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947721
(2R)-2-[4-(3-methoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947575
2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826318
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67184339
4-(1,3-dioxoisoindol-2-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 56948937
2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825278
2-(4-methoxy-N-methylsulfonylanilino)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoic acid
CID 66826565
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182987
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182247
4-(5-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(4-chlorophenyl)phenoxy]butanoic acid
CID 66825256
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid?
The IUPAC name of (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid (CID 56947849) is (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid.
What is the SMILES notation for (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid?
The canonical SMILES for (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid is COc1ccc(-c2ccc(N([C@H](CCn3nnc4cc(Cl)ccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)cc1F.
What is the InChIKey of (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid?
The InChIKey is DJSWMDIGWVVWQS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22ClFN4O6S/c1-37-23-10-5-16(13-20(23)27)15-3-7-18(8-4-15)31(38(2,35)36)22(25(33)34)11-12-30-24(32)19-9-6-17(26)14-21(19)28-29-30/h3-10,13-14,22H,11-12H2,1-2H3,(H,33,34)/t22-/m1/s1.
What are the key properties of (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid?
(2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid has a molecular weight of 560.99 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-(3-fluoro-4-methoxyphenyl)-N-methylsulfonylanilino]butanoic acid is sourced from PubChem (CID 56947849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).