N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

C16H20FN3O3S — CID 155873262

IUPACN-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1noc2c1CC(NCc1ccccc1F)CC2
InChIInChI=1S/C16H20FN3O3S/c1-24(21,22)19-10-15-13-8-12(6-7-16(13)23-20-15)18-9-11-4-2-3-5-14(11)17/h2-5,12,18-19H,6-10H2,1H3
InChIKeyFTMIFQGVZRRYDQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.51
Rot. Bonds6

About N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide

N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (PubChem CID 155873262) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
PubChem CID155873262
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC NameN-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1noc2c1CC(NCc1ccccc1F)CC2
InChIInChI=1S/C16H20FN3O3S/c1-24(21,22)19-10-15-13-8-12(6-7-16(13)23-20-15)18-9-11-4-2-3-5-14(11)17/h2-5,12,18-19H,6-10H2,1H3
InChIKeyFTMIFQGVZRRYDQ-UHFFFAOYSA-N
XLogP1.51
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]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-[[5-[(4-methoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155874639
N-[[5-(1,3-benzodioxol-5-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide
CID 155874627
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
[5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanol
CID 155871563
N-(cyclopropylmethyl)-5-[(2-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155875836
N-[(2-fluorophenyl)methyl]cyclopentanamine
CID 1080487
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
CID 155878455
3-[(dimethylamino)methyl]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875502
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
N-[(2-fluorophenyl)methyl]cycloheptanamine
CID 4719917
N-[[4-[(2-fluorophenyl)methylamino]-8-methylquinazolin-2-yl]methyl]methanesulfonamide
CID 28786436

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide (CID 155873262) is N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1noc2c1CC(NCc1ccccc1F)CC2.
What is the InChIKey of N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
The InChIKey is FTMIFQGVZRRYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-24(21,22)19-10-15-13-8-12(6-7-16(13)23-20-15)18-9-11-4-2-3-5-14(11)17/h2-5,12,18-19H,6-10H2,1H3.
What are the key properties of N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide?
N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide has a molecular weight of 353.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 155873262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).