2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C25H25N3O4S — CID 161156578

IUPAC2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCc3ccc(C(=O)CCc4ccncc4)cc3)ccc2N1
InChIInChI=1S/C25H25N3O4S/c29-24(11-6-18-12-14-26-15-13-18)20-7-4-19(5-8-20)17-27-33(31,32)22-9-10-23-21(16-22)2-1-3-25(30)28-23/h4-5,7-10,12-16,27H,1-3,6,11,17H2,(H,28,30)
InChIKeyUPJIJTVEYJLRNO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.65
Rot. Bonds8

About 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 161156578) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID161156578
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCc3ccc(C(=O)CCc4ccncc4)cc3)ccc2N1
InChIInChI=1S/C25H25N3O4S/c29-24(11-6-18-12-14-26-15-13-18)20-7-4-19(5-8-20)17-27-33(31,32)22-9-10-23-21(16-22)2-1-3-25(30)28-23/h4-5,7-10,12-16,27H,1-3,6,11,17H2,(H,28,30)
InChIKeyUPJIJTVEYJLRNO-UHFFFAOYSA-N
XLogP3.65
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 161156578) is 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is O=C1CCCc2cc(S(=O)(=O)NCc3ccc(C(=O)CCc4ccncc4)cc3)ccc2N1.
What is the InChIKey of 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is UPJIJTVEYJLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-24(11-6-18-12-14-26-15-13-18)20-7-4-19(5-8-20)17-27-33(31,32)22-9-10-23-21(16-22)2-1-3-25(30)28-23/h4-5,7-10,12-16,27H,1-3,6,11,17H2,(H,28,30).
What are the key properties of 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 463.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[[4-(3-pyridin-4-ylpropanoyl)phenyl]methyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 161156578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).