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

C19H22N2O5S — CID 46335986

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-17-9-6-13(10-18(17)26-2)12-20-27(23,24)15-7-8-16-14(11-15)4-3-5-19(22)21-16/h6-11,20H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyVXBJOQVTGNSKRW-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.46
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 46335986) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID46335986
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-17-9-6-13(10-18(17)26-2)12-20-27(23,24)15-7-8-16-14(11-15)4-3-5-19(22)21-16/h6-11,20H,3-5,12H2,1-2H3,(H,21,22)
InChIKeyVXBJOQVTGNSKRW-UHFFFAOYSA-N
XLogP2.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
2-oxo-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106730
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178750
2-oxo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 120721593
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2-oxo-3,4-dihydroquinoline-6-sulfonamide
CID 110383196
N-(3,5-dimethoxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927827
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 45106746
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106741
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[(2-methoxy-5-methylphenyl)methyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110779876

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 46335986) is N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is COc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is VXBJOQVTGNSKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-25-17-9-6-13(10-18(17)26-2)12-20-27(23,24)15-7-8-16-14(11-15)4-3-5-19(22)21-16/h6-11,20H,3-5,12H2,1-2H3,(H,21,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 390.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 46335986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).