2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid

C17H19NO5S — CID 99530360

IUPAC2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCc3ccccc3CC2)c1C(=O)O
InChIInChI=1S/C17H19NO5S/c1-11-15(17(19)20)16(12(2)23-11)24(21,22)18-9-7-13-5-3-4-6-14(13)8-10-18/h3-6H,7-10H2,1-2H3,(H,19,20)
InChIKeyLWEKAVJGAFJMNL-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.38
Rot. Bonds3

About 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid

2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid (PubChem CID 99530360) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
PubChem CID99530360
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCc3ccccc3CC2)c1C(=O)O
InChIInChI=1S/C17H19NO5S/c1-11-15(17(19)20)16(12(2)23-11)24(21,22)18-9-7-13-5-3-4-6-14(13)8-10-18/h3-6H,7-10H2,1-2H3,(H,19,20)
InChIKeyLWEKAVJGAFJMNL-UHFFFAOYSA-N
XLogP2.38
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid (CID 99530360) is 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CCc3ccccc3CC2)c1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid?
The InChIKey is LWEKAVJGAFJMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-15(17(19)20)16(12(2)23-11)24(21,22)18-9-7-13-5-3-4-6-14(13)8-10-18/h3-6H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid?
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid is sourced from PubChem (CID 99530360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).