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

C25H23FN4O5S — CID 56947847

IUPAC(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C25H23FN4O5S/c1-16-15-18(9-12-21(16)26)17-7-10-19(11-8-17)30(36(2,34)35)23(25(32)33)13-14-29-24(31)20-5-3-4-6-22(20)27-28-29/h3-12,15,23H,13-14H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyVQAHDWIRXNQSMA-HSZRJFAPSA-N
MW510.55 g/mol
LogP3.22
Rot. Bonds8

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

(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56947847) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56947847
Molecular FormulaC25H23FN4O5S
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Name(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C25H23FN4O5S/c1-16-15-18(9-12-21(16)26)17-7-10-19(11-8-17)30(36(2,34)35)23(25(32)33)13-14-29-24(31)20-5-3-4-6-22(20)27-28-29/h3-12,15,23H,13-14H2,1-2H3,(H,32,33)/t23-/m1/s1
InChIKeyVQAHDWIRXNQSMA-HSZRJFAPSA-N
XLogP3.22
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947440
(2R)-2-[4-(3-fluoro-4-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947441
(2S)-2-[4-(3-fluoro-4-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947719
(2R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947967
2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56948818
2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 56949182
2-[4-[(4-fluorophenyl)carbamoyl]-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949314
2-[N-methylsulfonyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949315
(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949316
2-[4-(3,4-Difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960592
2-[4-(3-Fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960595
2-[4-(4-Fluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56947847) is (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1cc(-c2ccc(N([C@H](CCn3nnc4ccccc4c3=O)C(=O)O)S(C)(=O)=O)cc2)ccc1F.
What is the InChIKey of (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is VQAHDWIRXNQSMA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c1-16-15-18(9-12-21(16)26)17-7-10-19(11-8-17)30(36(2,34)35)23(25(32)33)13-14-29-24(31)20-5-3-4-6-22(20)27-28-29/h3-12,15,23H,13-14H2,1-2H3,(H,32,33)/t23-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 510.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56947847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).