6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H24N2O5S — CID 2971528

IUPAC6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H24N2O5S/c26-22(19-8-2-3-9-20(19)23(27)28)24-17-11-13-18(14-12-17)31(29,30)25-15-5-7-16-6-1-4-10-21(16)25/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,24,26)(H,27,28)
InChIKeyIBGUAUZZMLDYFF-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.43
Rot. Bonds5

About 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2971528) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2971528
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H24N2O5S/c26-22(19-8-2-3-9-20(19)23(27)28)24-17-11-13-18(14-12-17)31(29,30)25-15-5-7-16-6-1-4-10-21(16)25/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,24,26)(H,27,28)
InChIKeyIBGUAUZZMLDYFF-UHFFFAOYSA-N
XLogP3.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2971528) is 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IBGUAUZZMLDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c26-22(19-8-2-3-9-20(19)23(27)28)24-17-11-13-18(14-12-17)31(29,30)25-15-5-7-16-6-1-4-10-21(16)25/h1-4,6,10-14,19-20H,5,7-9,15H2,(H,24,26)(H,27,28).
What are the key properties of 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2971528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).