4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid

C19H19NO5S — CID 160666899

IUPAC4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid
SMILESO=C1CCCc2cc(S(=O)(=O)CCc3ccc(C(=O)O)cc3)ccc2N1
InChIInChI=1S/C19H19NO5S/c21-18-3-1-2-15-12-16(8-9-17(15)20-18)26(24,25)11-10-13-4-6-14(7-5-13)19(22)23/h4-9,12H,1-3,10-11H2,(H,20,21)(H,22,23)
InChIKeyRMKQDPBVWSUBLK-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid

4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid (PubChem CID 160666899) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid
PubChem CID160666899
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid
SMILESO=C1CCCc2cc(S(=O)(=O)CCc3ccc(C(=O)O)cc3)ccc2N1
InChIInChI=1S/C19H19NO5S/c21-18-3-1-2-15-12-16(8-9-17(15)20-18)26(24,25)11-10-13-4-6-14(7-5-13)19(22)23/h4-9,12H,1-3,10-11H2,(H,20,21)(H,22,23)
InChIKeyRMKQDPBVWSUBLK-UHFFFAOYSA-N
XLogP2.68
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid with MolForge

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Related Compounds

2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 161156578
6-(3-aminopropylsulfonyl)-3,4-dihydro-1H-quinolin-2-one
CID 116853259
7-(2-aminoethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82190756
piperidine-2,6-dione;terephthalic acid
CID 175551012
N-[2-(4-methylphenyl)ethyl]-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]propanamide
CID 46282286
7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282041
2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethanesulfonyl chloride
CID 82488863
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
N-[2-(4-chlorophenyl)ethyl]-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 20937190
N,N-dibutyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282011
4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-(2-thiophen-2-ylethyl)benzamide
CID 142577825
ethyl 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperazine-1-carboxylate
CID 46282016

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid (CID 160666899) is 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid is O=C1CCCc2cc(S(=O)(=O)CCc3ccc(C(=O)O)cc3)ccc2N1.
What is the InChIKey of 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid?
The InChIKey is RMKQDPBVWSUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c21-18-3-1-2-15-12-16(8-9-17(15)20-18)26(24,25)11-10-13-4-6-14(7-5-13)19(22)23/h4-9,12H,1-3,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid?
4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]ethyl]benzoic acid is sourced from PubChem (CID 160666899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).