N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

C25H33N3O4S — CID 46335990

IUPACN-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCOc1cccc(CCN2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIInChI=1S/C25H33N3O4S/c1-32-22-6-2-4-19(16-22)10-13-28-14-11-20(12-15-28)18-26-33(30,31)23-8-9-24-21(17-23)5-3-7-25(29)27-24/h2,4,6,8-9,16-17,20,26H,3,5,7,10-15,18H2,1H3,(H,27,29)
InChIKeyLFLZLOGQISXLAC-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.20
Rot. Bonds8

About N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide

N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 46335990) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID46335990
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCOc1cccc(CCN2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIInChI=1S/C25H33N3O4S/c1-32-22-6-2-4-19(16-22)10-13-28-14-11-20(12-15-28)18-26-33(30,31)23-8-9-24-21(17-23)5-3-7-25(29)27-24/h2,4,6,8-9,16-17,20,26H,3,5,7,10-15,18H2,1H3,(H,27,29)
InChIKeyLFLZLOGQISXLAC-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106741
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335980
N-[(1-ethylpiperidin-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47092431
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
N-(3,5-dimethoxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927827
2-oxo-N-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106730
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106786
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 126783071
3-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887867
4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935881

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 46335990) is N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is COc1cccc(CCN2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1.
What is the InChIKey of N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is LFLZLOGQISXLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-32-22-6-2-4-19(16-22)10-13-28-14-11-20(12-15-28)18-26-33(30,31)23-8-9-24-21(17-23)5-3-7-25(29)27-24/h2,4,6,8-9,16-17,20,26H,3,5,7,10-15,18H2,1H3,(H,27,29).
What are the key properties of N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 471.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 46335990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).