methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate

C20H21N3O5S — CID 90619259

IUPACmethyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H21N3O5S/c1-27-19(24)14-8-10-16(11-9-14)29(25,26)21-13-15-5-4-12-23(15)20-22-17-6-2-3-7-18(17)28-20/h2-3,6-11,15,21H,4-5,12-13H2,1H3
InChIKeyQZWSMBDXULGOLW-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.56
Rot. Bonds6

About methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate

methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate (PubChem CID 90619259) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
PubChem CID90619259
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2CCCN2c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H21N3O5S/c1-27-19(24)14-8-10-16(11-9-14)29(25,26)21-13-15-5-4-12-23(15)20-22-17-6-2-3-7-18(17)28-20/h2-3,6-11,15,21H,4-5,12-13H2,1H3
InChIKeyQZWSMBDXULGOLW-UHFFFAOYSA-N
XLogP2.56
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90619256
methyl 2-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]acetate
CID 90619298
methyl 4-[(1-phenylpyrrolidin-2-yl)methylsulfamoyl]benzoate
CID 90620037
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-(3-methylphenoxy)benzenesulfonamide
CID 90619295
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]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 90619279
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]-4-sulfamoylbenzamide
CID 90619044
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 90619125
4-acetyl-N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121108464
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methanol
CID 22220871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate (CID 90619259) is methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC2CCCN2c2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate?
The InChIKey is QZWSMBDXULGOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-19(24)14-8-10-16(11-9-14)29(25,26)21-13-15-5-4-12-23(15)20-22-17-6-2-3-7-18(17)28-20/h2-3,6-11,15,21H,4-5,12-13H2,1H3.
What are the key properties of methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate?
methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 90619259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).