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

C19H18F3N3O4S — CID 90619256

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1c1nc2ccccc2o1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)29-14-7-9-15(10-8-14)30(26,27)23-12-13-4-3-11-25(13)18-24-16-5-1-2-6-17(16)28-18/h1-2,5-10,13,23H,3-4,11-12H2
InChIKeyGXWJDUACRKFSQF-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.67
Rot. Bonds6

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

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90619256) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90619256
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCN1c1nc2ccccc2o1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4S/c20-19(21,22)29-14-7-9-15(10-8-14)30(26,27)23-12-13-4-3-11-25(13)18-24-16-5-1-2-6-17(16)28-18/h1-2,5-10,13,23H,3-4,11-12H2
InChIKeyGXWJDUACRKFSQF-UHFFFAOYSA-N
XLogP3.67
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
CID 90619259
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methylphenoxy)benzenesulfonamide
CID 90619295
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99903578
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]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 90619279
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 90619265
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 90618963
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90619237
methyl 2-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]acetate
CID 90619298
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
CID 90619044
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
CID 90618975

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90619256) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC1CCCN1c1nc2ccccc2o1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GXWJDUACRKFSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c20-19(21,22)29-14-7-9-15(10-8-14)30(26,27)23-12-13-4-3-11-25(13)18-24-16-5-1-2-6-17(16)28-18/h1-2,5-10,13,23H,3-4,11-12H2.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 441.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90619256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).