1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

C23H16N2O6S — CID 174532542

IUPAC1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H16N2O6S/c26-21-18-8-4-5-9-20(18)25(14-19(21)22(27)28)23(29)24-15-10-12-17(13-11-15)32(30,31)16-6-2-1-3-7-16/h1-14H,(H,24,29)(H,27,28)
InChIKeyOVTJWSFDABSXES-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.61
Rot. Bonds4

About 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid

1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174532542) has the molecular formula C23H16N2O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID174532542
Molecular FormulaC23H16N2O6S
Molecular Weight448.46 g/mol
Exact Mass448.07
IUPAC Name1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H16N2O6S/c26-21-18-8-4-5-9-20(18)25(14-19(21)22(27)28)23(29)24-15-10-12-17(13-11-15)32(30,31)16-6-2-1-3-7-16/h1-14H,(H,24,29)(H,27,28)
InChIKeyOVTJWSFDABSXES-UHFFFAOYSA-N
XLogP3.61
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid (CID 174532542) is 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccccc2c1=O.
What is the InChIKey of 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is OVTJWSFDABSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6S/c26-21-18-8-4-5-9-20(18)25(14-19(21)22(27)28)23(29)24-15-10-12-17(13-11-15)32(30,31)16-6-2-1-3-7-16/h1-14H,(H,24,29)(H,27,28).
What are the key properties of 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid?
1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 448.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzenesulfonyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174532542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).