N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide

C18H17F2N3O3S — CID 90619265

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1c1nc2ccccc2o1)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O3S/c19-12-7-8-17(14(20)10-12)27(24,25)21-11-13-4-3-9-23(13)18-22-15-5-1-2-6-16(15)26-18/h1-2,5-8,10,13,21H,3-4,9,11H2
InChIKeyVFGBICXAWPPCFR-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.05
Rot. Bonds5

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 90619265) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
PubChem CID90619265
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1c1nc2ccccc2o1)c1ccc(F)cc1F
InChIInChI=1S/C18H17F2N3O3S/c19-12-7-8-17(14(20)10-12)27(24,25)21-11-13-4-3-9-23(13)18-22-15-5-1-2-6-16(15)26-18/h1-2,5-8,10,13,21H,3-4,9,11H2
InChIKeyVFGBICXAWPPCFR-UHFFFAOYSA-N
XLogP3.05
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90619237
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90619223
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90619256
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 90619279
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 90618975
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
CID 90618979
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
methyl 2-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]acetate
CID 90619298
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methylphenoxy)benzenesulfonamide
CID 90619295
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea
CID 90619148
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 90618902

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide (CID 90619265) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NCC1CCCN1c1nc2ccccc2o1)c1ccc(F)cc1F.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is VFGBICXAWPPCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c19-12-7-8-17(14(20)10-12)27(24,25)21-11-13-4-3-9-23(13)18-22-15-5-1-2-6-16(15)26-18/h1-2,5-8,10,13,21H,3-4,9,11H2.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 393.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 90619265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).