N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide

C20H20F2N4O4S — CID 90618975

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1c(F)cccc1F)NCC1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C20H20F2N4O4S/c21-14-6-3-7-15(22)19(14)31(28,29)24-12-18(27)23-11-13-5-4-10-26(13)20-25-16-8-1-2-9-17(16)30-20/h1-3,6-9,13,24H,4-5,10-12H2,(H,23,27)
InChIKeyVERQEISSHUARTG-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.17
Rot. Bonds7

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide (PubChem CID 90618975) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
PubChem CID90618975
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide
SMILESO=C(CNS(=O)(=O)c1c(F)cccc1F)NCC1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C20H20F2N4O4S/c21-14-6-3-7-15(22)19(14)31(28,29)24-12-18(27)23-11-13-5-4-10-26(13)20-25-16-8-1-2-9-17(16)30-20/h1-3,6-9,13,24H,4-5,10-12H2,(H,23,27)
InChIKeyVERQEISSHUARTG-UHFFFAOYSA-N
XLogP2.17
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-fluorophenoxy)acetamide
CID 90618902
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-[(2-fluorophenyl)sulfonylamino]benzamide
CID 90618979
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
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]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 90618934
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 90619265
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea
CID 90619148
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-sulfamoylbenzamide
CID 90619044
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 99874503

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide (CID 90618975) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide is O=C(CNS(=O)(=O)c1c(F)cccc1F)NCC1CCCN1c1nc2ccccc2o1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide?
The InChIKey is VERQEISSHUARTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c21-14-6-3-7-15(22)19(14)31(28,29)24-12-18(27)23-11-13-5-4-10-26(13)20-25-16-8-1-2-9-17(16)30-20/h1-3,6-9,13,24H,4-5,10-12H2,(H,23,27).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide has a molecular weight of 450.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 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]-2-[(2,6-difluorophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 90618975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).