2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

C13H15FN4O4S — CID 166385953

IUPAC2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(NNC(=O)[C@H]3C[C@H]3F)nc2c1
InChIInChI=1S/C13H15FN4O4S/c1-18(2)23(20,21)7-3-4-11-10(5-7)15-13(22-11)17-16-12(19)8-6-9(8)14/h3-5,8-9H,6H2,1-2H3,(H,15,17)(H,16,19)/t8-,9+/m0/s1
InChIKeyGRHMLNBZQZWFHP-DTWKUNHWSA-N
MW342.35 g/mol
LogP0.88
Rot. Bonds5

About 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide

2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 166385953) has the molecular formula C13H15FN4O4S and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
PubChem CID166385953
Molecular FormulaC13H15FN4O4S
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC Name2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2oc(NNC(=O)[C@H]3C[C@H]3F)nc2c1
InChIInChI=1S/C13H15FN4O4S/c1-18(2)23(20,21)7-3-4-11-10(5-7)15-13(22-11)17-16-12(19)8-6-9(8)14/h3-5,8-9H,6H2,1-2H3,(H,15,17)(H,16,19)/t8-,9+/m0/s1
InChIKeyGRHMLNBZQZWFHP-DTWKUNHWSA-N
XLogP0.88
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]propanamide
CID 42903610
2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 68703011
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8676455
2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 8953954
2-[[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 40814072
N,N-dimethyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-1,3-benzoxazole-5-sulfonamide
CID 112786832
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 40860397
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 26699059
2,3-dichloro-N,N-dimethylquinoxaline-6-sulfonamide
CID 24845953
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 30834186
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide (CID 166385953) is 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2oc(NNC(=O)[C@H]3C[C@H]3F)nc2c1.
What is the InChIKey of 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is GRHMLNBZQZWFHP-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H15FN4O4S/c1-18(2)23(20,21)7-3-4-11-10(5-7)15-13(22-11)17-16-12(19)8-6-9(8)14/h3-5,8-9H,6H2,1-2H3,(H,15,17)(H,16,19)/t8-,9+/m0/s1.
What are the key properties of 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide?
2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 342.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2R)-2-fluorocyclopropanecarbonyl]hydrazinyl]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 166385953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).