N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C19H20N2O3S — CID 126783071

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCC3Cc4ccccc43)ccc2N1
InChIInChI=1S/C19H20N2O3S/c22-19-7-3-5-14-11-16(8-9-18(14)21-19)25(23,24)20-12-15-10-13-4-1-2-6-17(13)15/h1-2,4,6,8-9,11,15,20H,3,5,7,10,12H2,(H,21,22)
InChIKeyYNXIFUCMZGPQTC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.58
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 126783071) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID126783071
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESO=C1CCCc2cc(S(=O)(=O)NCC3Cc4ccccc43)ccc2N1
InChIInChI=1S/C19H20N2O3S/c22-19-7-3-5-14-11-16(8-9-18(14)21-19)25(23,24)20-12-15-10-13-4-1-2-6-17(13)15/h1-2,4,6,8-9,11,15,20H,3,5,7,10,12H2,(H,21,22)
InChIKeyYNXIFUCMZGPQTC-UHFFFAOYSA-N
XLogP2.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-(3-aminopropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119962110
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
N-[(1-ethylpiperidin-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47092431
2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 120721593
2-oxo-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106730
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106741
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
N-cyclooctyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927826
4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 46335868
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335986

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 126783071) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is O=C1CCCc2cc(S(=O)(=O)NCC3Cc4ccccc43)ccc2N1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is YNXIFUCMZGPQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-19-7-3-5-14-11-16(8-9-18(14)21-19)25(23,24)20-12-15-10-13-4-1-2-6-17(13)15/h1-2,4,6,8-9,11,15,20H,3,5,7,10,12H2,(H,21,22).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 356.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 126783071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).