4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide

C17H26N2O3S — CID 72905660

IUPAC4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
SMILESCC1CCN(S(=O)(=O)NCC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C17H26N2O3S/c1-14-6-9-19(10-7-14)23(20,21)18-13-15-8-11-22-17-5-3-2-4-16(17)12-15/h2-5,14-15,18H,6-13H2,1H3
InChIKeyPVSGOLYWRUVIPV-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.19
Rot. Bonds4

About 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide

4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide (PubChem CID 72905660) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
PubChem CID72905660
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
SMILESCC1CCN(S(=O)(=O)NCC2CCOc3ccccc3C2)CC1
InChIInChI=1S/C17H26N2O3S/c1-14-6-9-19(10-7-14)23(20,21)18-13-15-8-11-22-17-5-3-2-4-16(17)12-15/h2-5,14-15,18H,6-13H2,1H3
InChIKeyPVSGOLYWRUVIPV-UHFFFAOYSA-N
XLogP2.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide?
The IUPAC name of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide (CID 72905660) is 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide is CC1CCN(S(=O)(=O)NCC2CCOc3ccccc3C2)CC1.
What is the InChIKey of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide?
The InChIKey is PVSGOLYWRUVIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-14-6-9-19(10-7-14)23(20,21)18-13-15-8-11-22-17-5-3-2-4-16(17)12-15/h2-5,14-15,18H,6-13H2,1H3.
What are the key properties of 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide?
4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide has a molecular weight of 338.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 72905660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).