N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide

C17H20N2O3S — CID 167935477

IUPACN-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide
SMILESCc1cc(-c2ccc3c(c2)OCCNC3)ccc1NS(C)(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-12-9-13(5-6-16(12)19-23(2,20)21)14-3-4-15-11-18-7-8-22-17(15)10-14/h3-6,9-10,18-19H,7-8,11H2,1-2H3
InChIKeyNLJGEZROGQJIBR-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.52
Rot. Bonds3

About N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide

N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide (PubChem CID 167935477) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide
PubChem CID167935477
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide
SMILESCc1cc(-c2ccc3c(c2)OCCNC3)ccc1NS(C)(=O)=O
InChIInChI=1S/C17H20N2O3S/c1-12-9-13(5-6-16(12)19-23(2,20)21)14-3-4-15-11-18-7-8-22-17(15)10-14/h3-6,9-10,18-19H,7-8,11H2,1-2H3
InChIKeyNLJGEZROGQJIBR-UHFFFAOYSA-N
XLogP2.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide (CID 167935477) is N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide is Cc1cc(-c2ccc3c(c2)OCCNC3)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide?
The InChIKey is NLJGEZROGQJIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12-9-13(5-6-16(12)19-23(2,20)21)14-3-4-15-11-18-7-8-22-17(15)10-14/h3-6,9-10,18-19H,7-8,11H2,1-2H3.
What are the key properties of N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide?
N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-8-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 167935477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).