N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride

C21H21ClFN3O5S — CID 170168353

IUPACN-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)c1ccccc1F)c1cc2ccc(CNC(=O)C3CCNC3)cc2o1
InChIInChI=1S/C21H20FN3O5S.ClH/c22-16-3-1-2-4-19(16)31(28,29)25-21(27)18-10-14-6-5-13(9-17(14)30-18)11-24-20(26)15-7-8-23-12-15;/h1-6,9-10,15,23H,7-8,11-12H2,(H,24,26)(H,25,27);1H
InChIKeyVHYCMCMMRQDUJI-UHFFFAOYSA-N
MW481.93 g/mol
LogP2.34
Rot. Bonds6

About N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride

N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 170168353) has the molecular formula C21H21ClFN3O5S and a molecular weight of 481.93 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID170168353
Molecular FormulaC21H21ClFN3O5S
Molecular Weight481.93 g/mol
Exact Mass481.09
IUPAC NameN-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)c1ccccc1F)c1cc2ccc(CNC(=O)C3CCNC3)cc2o1
InChIInChI=1S/C21H20FN3O5S.ClH/c22-16-3-1-2-4-19(16)31(28,29)25-21(27)18-10-14-6-5-13(9-17(14)30-18)11-24-20(26)15-7-8-23-12-15;/h1-6,9-10,15,23H,7-8,11-12H2,(H,24,26)(H,25,27);1H
InChIKeyVHYCMCMMRQDUJI-UHFFFAOYSA-N
XLogP2.34
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 169078967
N-[(2-fluorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119679710
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866
N-[(3-sulfamoylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55150240
N-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrrolidine-3-carboxamide
CID 119842564
N-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119673574
(2-fluorophenyl)sulfonyl 6-[(prop-2-enoylamino)methyl]-1-benzofuran-2-carboxylate
CID 169079070
N-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 63006320
N-[(3,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 54967962
N-[[4-(ethylsulfamoyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119821892
4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
CID 63005459

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 170168353) is N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NS(=O)(=O)c1ccccc1F)c1cc2ccc(CNC(=O)C3CCNC3)cc2o1.
What is the InChIKey of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is VHYCMCMMRQDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S.ClH/c22-16-3-1-2-4-19(16)31(28,29)25-21(27)18-10-14-6-5-13(9-17(14)30-18)11-24-20(26)15-7-8-23-12-15;/h1-6,9-10,15,23H,7-8,11-12H2,(H,24,26)(H,25,27);1H.
What are the key properties of N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 481.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 170168353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).