[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone

C17H22N2O4S — CID 124575208

IUPAC[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
SMILESCN[C@H]1CCCN(C(=O)c2oc3ccccc3c2CS(C)(=O)=O)C1
InChIInChI=1S/C17H22N2O4S/c1-18-12-6-5-9-19(10-12)17(20)16-14(11-24(2,21)22)13-7-3-4-8-15(13)23-16/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3/t12-/m0/s1
InChIKeyKBSOLEGMDYWQME-LBPRGKRZSA-N
MW350.44 g/mol
LogP1.80
Rot. Bonds4

About [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone

[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone (PubChem CID 124575208) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
PubChem CID124575208
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
SMILESCN[C@H]1CCCN(C(=O)c2oc3ccccc3c2CS(C)(=O)=O)C1
InChIInChI=1S/C17H22N2O4S/c1-18-12-6-5-9-19(10-12)17(20)16-14(11-24(2,21)22)13-7-3-4-8-15(13)23-16/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3/t12-/m0/s1
InChIKeyKBSOLEGMDYWQME-LBPRGKRZSA-N
XLogP1.80
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone with MolForge

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Related Compounds

N-[[1-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 55665868
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
CID 124690891
[3-(methylaminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119398830
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(methylsulfonylmethyl)-1-benzofuran-2-carboxamide
CID 136528732
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119488373
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
[3-(benzenesulfonylmethyl)furan-2-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491565
cyclobutylmethyl 3-(methylsulfonylmethyl)-1-benzofuran-2-carboxylate
CID 71987740
3-(methylamino)-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 62536380
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119646767

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone (CID 124575208) is [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone is CN[C@H]1CCCN(C(=O)c2oc3ccccc3c2CS(C)(=O)=O)C1.
What is the InChIKey of [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is KBSOLEGMDYWQME-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18-12-6-5-9-19(10-12)17(20)16-14(11-24(2,21)22)13-7-3-4-8-15(13)23-16/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
[(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 350.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 124575208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).