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

C18H24N2O4S — CID 124690891

IUPAC[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCCN1C(=O)c1oc2ccccc2c1CS(C)(=O)=O
InChIInChI=1S/C18H24N2O4S/c1-12(19)15-8-5-6-10-20(15)18(21)17-14(11-25(2,22)23)13-7-3-4-9-16(13)24-17/h3-4,7,9,12,15H,5-6,8,10-11,19H2,1-2H3/t12-,15-/m0/s1
InChIKeyMIEUCSNADHVQTP-WFASDCNBSA-N
MW364.47 g/mol
LogP2.32
Rot. Bonds4

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

[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone (PubChem CID 124690891) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
PubChem CID124690891
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCCN1C(=O)c1oc2ccccc2c1CS(C)(=O)=O
InChIInChI=1S/C18H24N2O4S/c1-12(19)15-8-5-6-10-20(15)18(21)17-14(11-25(2,22)23)13-7-3-4-9-16(13)24-17/h3-4,7,9,12,15H,5-6,8,10-11,19H2,1-2H3/t12-,15-/m0/s1
InChIKeyMIEUCSNADHVQTP-WFASDCNBSA-N
XLogP2.32
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone (CID 124690891) is [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone is C[C@H](N)[C@@H]1CCCCN1C(=O)c1oc2ccccc2c1CS(C)(=O)=O.
What is the InChIKey of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is MIEUCSNADHVQTP-WFASDCNBSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12(19)15-8-5-6-10-20(15)18(21)17-14(11-25(2,22)23)13-7-3-4-9-16(13)24-17/h3-4,7,9,12,15H,5-6,8,10-11,19H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone?
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 364.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(methylsulfonylmethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 124690891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).