N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide

C20H22N2O3S — CID 138984083

IUPACN-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide
SMILESCCCCN(C1=C(c2ccccc2)Oc2ccccc2C=N1)S(C)(=O)=O
InChIInChI=1S/C20H22N2O3S/c1-3-4-14-22(26(2,23)24)20-19(16-10-6-5-7-11-16)25-18-13-9-8-12-17(18)15-21-20/h5-13,15H,3-4,14H2,1-2H3
InChIKeyGXAKMCNMLNTJLE-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.89
Rot. Bonds6

About N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide

N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide (PubChem CID 138984083) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide
PubChem CID138984083
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide
SMILESCCCCN(C1=C(c2ccccc2)Oc2ccccc2C=N1)S(C)(=O)=O
InChIInChI=1S/C20H22N2O3S/c1-3-4-14-22(26(2,23)24)20-19(16-10-6-5-7-11-16)25-18-13-9-8-12-17(18)15-21-20/h5-13,15H,3-4,14H2,1-2H3
InChIKeyGXAKMCNMLNTJLE-UHFFFAOYSA-N
XLogP3.89
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide?
The IUPAC name of N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide (CID 138984083) is N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide.
What is the SMILES notation for N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide?
The canonical SMILES for N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide is CCCCN(C1=C(c2ccccc2)Oc2ccccc2C=N1)S(C)(=O)=O.
What is the InChIKey of N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide?
The InChIKey is GXAKMCNMLNTJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-4-14-22(26(2,23)24)20-19(16-10-6-5-7-11-16)25-18-13-9-8-12-17(18)15-21-20/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide?
N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide has a molecular weight of 370.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-phenyl-1,4-benzoxazepin-3-yl)methanesulfonamide is sourced from PubChem (CID 138984083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).