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

C24H31N3O4S — CID 45106741

IUPACN-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCOc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C24H31N3O4S/c1-31-23-7-3-2-5-20(23)17-27-13-11-18(12-14-27)16-25-32(29,30)21-9-10-22-19(15-21)6-4-8-24(28)26-22/h2-3,5,7,9-10,15,18,25H,4,6,8,11-14,16-17H2,1H3,(H,26,28)
InChIKeyFIGNQGOETHXLOX-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.16
Rot. Bonds7

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

N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 45106741) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID45106741
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCOc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1
InChIInChI=1S/C24H31N3O4S/c1-31-23-7-3-2-5-20(23)17-27-13-11-18(12-14-27)16-25-32(29,30)21-9-10-22-19(15-21)6-4-8-24(28)26-22/h2-3,5,7,9-10,15,18,25H,4,6,8,11-14,16-17H2,1H3,(H,26,28)
InChIKeyFIGNQGOETHXLOX-UHFFFAOYSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335990
N-[(1-ethylpiperidin-3-yl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47092431
N-[(3,4-dimethoxyphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335986
4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonylamino]methyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 46335868
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 126783071
2-oxo-N-propyl-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106789
N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]-2-phenylacetamide
CID 20864439
N-(3,5-dimethoxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927827
7-(4-benzylpiperazin-1-yl)sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282041
N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]acetamide
CID 112992769
2-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106786

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 45106741) is N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is COc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1.
What is the InChIKey of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is FIGNQGOETHXLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-31-23-7-3-2-5-20(23)17-27-13-11-18(12-14-27)16-25-32(29,30)21-9-10-22-19(15-21)6-4-8-24(28)26-22/h2-3,5,7,9-10,15,18,25H,4,6,8,11-14,16-17H2,1H3,(H,26,28).
What are the key properties of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 457.60 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 45106741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).