2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid

C19H19NO4S — CID 15437529

IUPAC2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC=C(CC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4S/c1-14-8-10-16(11-9-14)25(23,24)20-12-4-5-15(13-19(21)22)17-6-2-3-7-18(17)20/h2-3,5-11H,4,12-13H2,1H3,(H,21,22)
InChIKeySJFIOAJJAWAATO-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.45
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid

2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid (PubChem CID 15437529) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid
PubChem CID15437529
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC=C(CC(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H19NO4S/c1-14-8-10-16(11-9-14)25(23,24)20-12-4-5-15(13-19(21)22)17-6-2-3-7-18(17)20/h2-3,5-11H,4,12-13H2,1H3,(H,21,22)
InChIKeySJFIOAJJAWAATO-UHFFFAOYSA-N
XLogP3.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid (CID 15437529) is 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCC=C(CC(=O)O)c3ccccc32)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid?
The InChIKey is SJFIOAJJAWAATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14-8-10-16(11-9-14)25(23,24)20-12-4-5-15(13-19(21)22)17-6-2-3-7-18(17)20/h2-3,5-11H,4,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid?
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid has a molecular weight of 357.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-yl]acetic acid is sourced from PubChem (CID 15437529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).