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

C25H33N3O3S — CID 46335980

IUPACN-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCc1ccc(C)c(CN2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIInChI=1S/C25H33N3O3S/c1-18-6-7-19(2)22(14-18)17-28-12-10-20(11-13-28)16-26-32(30,31)23-8-9-24-21(15-23)4-3-5-25(29)27-24/h6-9,14-15,20,26H,3-5,10-13,16-17H2,1-2H3,(H,27,29)
InChIKeySIIQXZYKXPAOEU-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.77
Rot. Bonds6

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

N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (PubChem CID 46335980) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
PubChem CID46335980
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
SMILESCc1ccc(C)c(CN2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIInChI=1S/C25H33N3O3S/c1-18-6-7-19(2)22(14-18)17-28-12-10-20(11-13-28)16-26-32(30,31)23-8-9-24-21(15-23)4-3-5-25(29)27-24/h6-9,14-15,20,26H,3-5,10-13,16-17H2,1-2H3,(H,27,29)
InChIKeySIIQXZYKXPAOEU-UHFFFAOYSA-N
XLogP3.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide (CID 46335980) is N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide.
What is the SMILES notation for N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The canonical SMILES for N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is Cc1ccc(C)c(CN2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1.
What is the InChIKey of N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
The InChIKey is SIIQXZYKXPAOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-18-6-7-19(2)22(14-18)17-28-12-10-20(11-13-28)16-26-32(30,31)23-8-9-24-21(15-23)4-3-5-25(29)27-24/h6-9,14-15,20,26H,3-5,10-13,16-17H2,1-2H3,(H,27,29).
What are the key properties of N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide?
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide has a molecular weight of 455.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide is sourced from PubChem (CID 46335980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).