1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone

C21H21NO3S2 — CID 119105549

IUPAC1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21NO3S2/c23-21(20-14-17-8-4-5-9-19(17)26-20)22-12-10-18(11-13-22)27(24,25)15-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2
InChIKeyDMXLUCPPUPILGP-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.12
Rot. Bonds4

About 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone

1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone (PubChem CID 119105549) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone
PubChem CID119105549
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21NO3S2/c23-21(20-14-17-8-4-5-9-19(17)26-20)22-12-10-18(11-13-22)27(24,25)15-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2
InChIKeyDMXLUCPPUPILGP-UHFFFAOYSA-N
XLogP4.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone?
The IUPAC name of 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone (CID 119105549) is 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone?
The canonical SMILES for 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone is O=C(c1cc2ccccc2s1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone?
The InChIKey is DMXLUCPPUPILGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c23-21(20-14-17-8-4-5-9-19(17)26-20)22-12-10-18(11-13-22)27(24,25)15-16-6-2-1-3-7-16/h1-9,14,18H,10-13,15H2.
What are the key properties of 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone?
1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone has a molecular weight of 399.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(4-benzylsulfonylpiperidin-1-yl)methanone is sourced from PubChem (CID 119105549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).