N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide

C15H18ClFN4O3S — CID 138013741

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(F)c1Cl)Cc1nnc2n1CCOCC2
InChIInChI=1S/C15H18ClFN4O3S/c1-25(22,23)20(9-11-3-2-4-12(17)15(11)16)10-14-19-18-13-5-7-24-8-6-21(13)14/h2-4H,5-10H2,1H3
InChIKeyRJSOWNGNKHPZKS-UHFFFAOYSA-N
MW388.85 g/mol
LogP1.61
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide

N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide (PubChem CID 138013741) has the molecular formula C15H18ClFN4O3S and a molecular weight of 388.85 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
PubChem CID138013741
Molecular FormulaC15H18ClFN4O3S
Molecular Weight388.85 g/mol
Exact Mass388.08
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccc(F)c1Cl)Cc1nnc2n1CCOCC2
InChIInChI=1S/C15H18ClFN4O3S/c1-25(22,23)20(9-11-3-2-4-12(17)15(11)16)10-14-19-18-13-5-7-24-8-6-21(13)14/h2-4H,5-10H2,1H3
InChIKeyRJSOWNGNKHPZKS-UHFFFAOYSA-N
XLogP1.61
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
CID 167955813
N,N-dimethyl-1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl)methanamine
CID 157016475
2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012981
N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012988
2-(2-chloro-3-fluorophenyl)-1-(oxan-4-yl)ethanone
CID 112653344
N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide
CID 115982817
2-[[(2R)-4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid
CID 129323451
2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
CID 16588358
2-[[4-[(2,3-difluorophenyl)methyl]morpholin-2-yl]methyl-methylsulfonylamino]acetic acid;hydrochloride
CID 129008175
N-[(4-bromo-2-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)morpholine-4-sulfonamide
CID 154775184
3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 154801740
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 112653790

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide (CID 138013741) is N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccc(F)c1Cl)Cc1nnc2n1CCOCC2.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
The InChIKey is RJSOWNGNKHPZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O3S/c1-25(22,23)20(9-11-3-2-4-12(17)15(11)16)10-14-19-18-13-5-7-24-8-6-21(13)14/h2-4H,5-10H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide has a molecular weight of 388.85 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 138013741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).