[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone

C27H29NO5S2 — CID 70200812

IUPAC[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone
SMILESO=C(c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29NO5S2/c29-27(21-14-16-28(17-15-21)18-20-8-3-1-4-9-20)23-12-7-13-24-26(23)25(19-34(24,30)31)35(32,33)22-10-5-2-6-11-22/h1-13,21,25,30-31H,14-19H2
InChIKeyUBCUPWPQRXWXJO-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.42
Rot. Bonds6

About [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone

[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone (PubChem CID 70200812) has the molecular formula C27H29NO5S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone
PubChem CID70200812
Molecular FormulaC27H29NO5S2
Molecular Weight511.67 g/mol
Exact Mass511.15
IUPAC Name[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone
SMILESO=C(c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29NO5S2/c29-27(21-14-16-28(17-15-21)18-20-8-3-1-4-9-20)23-12-7-13-24-26(23)25(19-34(24,30)31)35(32,33)22-10-5-2-6-11-22/h1-13,21,25,30-31H,14-19H2
InChIKeyUBCUPWPQRXWXJO-UHFFFAOYSA-N
XLogP5.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 70166958
3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092181
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 22092266
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
2-(1-benzylpiperidin-4-yl)-3-fluorobenzoic acid;2-fluorobenzoic acid
CID 67635602
1-(1-benzylpiperidin-4-yl)butane-1,3-dione
CID 82665728
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(4-benzoylpiperidin-1-yl)methyl]-N-phenylbenzamide
CID 60523650
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone (CID 70200812) is [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone is O=C(c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(O)O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone?
The InChIKey is UBCUPWPQRXWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5S2/c29-27(21-14-16-28(17-15-21)18-20-8-3-1-4-9-20)23-12-7-13-24-26(23)25(19-34(24,30)31)35(32,33)22-10-5-2-6-11-22/h1-13,21,25,30-31H,14-19H2.
What are the key properties of [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone?
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone has a molecular weight of 511.67 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone is sourced from PubChem (CID 70200812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).