2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

C26H27N3O4S — CID 141360463

IUPAC2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)Nc2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)cc1
InChIInChI=1S/C26H27N3O4S/c1-16(30)27-20-8-10-22(11-9-20)34(33)29-21-6-4-5-17(14-21)24-26(2,3)15-19-13-18(25(31)32)7-12-23(19)28-24/h4-14,24,28-29H,15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyCOWAGZSSTMUKBC-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.21
Rot. Bonds6

About 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid

2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 141360463) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID141360463
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)Nc2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)cc1
InChIInChI=1S/C26H27N3O4S/c1-16(30)27-20-8-10-22(11-9-20)34(33)29-21-6-4-5-17(14-21)24-26(2,3)15-19-13-18(25(31)32)7-12-23(19)28-24/h4-14,24,28-29H,15H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyCOWAGZSSTMUKBC-UHFFFAOYSA-N
XLogP5.21
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 141360463) is 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC(=O)Nc1ccc(S(=O)Nc2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is COWAGZSSTMUKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(30)27-20-8-10-22(11-9-20)34(33)29-21-6-4-5-17(14-21)24-26(2,3)15-19-13-18(25(31)32)7-12-23(19)28-24/h4-14,24,28-29H,15H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid?
2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 477.59 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetamidophenyl)sulfinylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 141360463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).