N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

C20H24N2O6S — CID 92603923

IUPACN-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C20H24N2O6S/c1-13(21-19(24)18-10-14-6-3-4-8-17(14)28-18)20(25)22-9-5-7-15(11-22)16(23)12-29(2,26)27/h3-4,6,8,10,13,15H,5,7,9,11-12H2,1-2H3,(H,21,24)/t13-,15+/m1/s1
InChIKeyGGEDFUUUAHNPMX-HIFRSBDPSA-N
MW420.49 g/mol
LogP1.40
Rot. Bonds6

About N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 92603923) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID92603923
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC NameN-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
SMILESC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1
InChIInChI=1S/C20H24N2O6S/c1-13(21-19(24)18-10-14-6-3-4-8-17(14)28-18)20(25)22-9-5-7-15(11-22)16(23)12-29(2,26)27/h3-4,6,8,10,13,15H,5,7,9,11-12H2,1-2H3,(H,21,24)/t13-,15+/m1/s1
InChIKeyGGEDFUUUAHNPMX-HIFRSBDPSA-N
XLogP1.40
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,7-dimethyl-N-[(2R)-1-[3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
CID 110225365
5-bromo-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1-benzofuran-2-carboxamide
CID 110280533
methyl (3S)-1-(1-benzofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919420
(3S)-1-[2-(furan-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 81120339
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide
CID 72548585
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
tert-butyl N-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
CID 97019216
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269
N-[1-[4-(aminomethyl)oxane-4-carbonyl]piperidin-3-yl]-1-benzofuran-2-carboxamide;hydrochloride
CID 120937372
benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (CID 92603923) is N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is C[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCC[C@H](C(=O)CS(C)(=O)=O)C1.
What is the InChIKey of N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is GGEDFUUUAHNPMX-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13(21-19(24)18-10-14-6-3-4-8-17(14)28-18)20(25)22-9-5-7-15(11-22)16(23)12-29(2,26)27/h3-4,6,8,10,13,15H,5,7,9,11-12H2,1-2H3,(H,21,24)/t13-,15+/m1/s1.
What are the key properties of N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3S)-3-(2-methylsulfonylacetyl)piperidin-1-yl]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 92603923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).