6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one

C58H58N2O10S2 — CID 158991240

IUPAC6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one
SMILESCS(=O)(=O)c1cccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)CC(=O)CO4)CC2)c1.CS(=O)(=O)c1cccc([C@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)CC(=O)CO4)CC2)c1
InChIInChI=1S/2C29H29NO5S/c2*1-36(33,34)26-9-5-8-22(18-26)28(20-6-3-2-4-7-20)21-12-14-30(15-13-21)29(32)23-10-11-27-24(16-23)17-25(31)19-35-27/h2*2-11,16,18,21,28H,12-15,17,19H2,1H3/t2*28-/m10/s1
InChIKeyJQELLEPRXSOONN-LUXZWJPBSA-N
MW1007.24 g/mol
LogP8.56
Rot. Bonds10

About 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one

6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one (PubChem CID 158991240) has the molecular formula C58H58N2O10S2 and a molecular weight of 1007.24 g/mol. Its IUPAC name is 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one.

Molecular Properties

Compound Name6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one
PubChem CID158991240
Molecular FormulaC58H58N2O10S2
Molecular Weight1007.24 g/mol
Exact Mass1006.35
IUPAC Name6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one
SMILESCS(=O)(=O)c1cccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)CC(=O)CO4)CC2)c1.CS(=O)(=O)c1cccc([C@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)CC(=O)CO4)CC2)c1
InChIInChI=1S/2C29H29NO5S/c2*1-36(33,34)26-9-5-8-22(18-26)28(20-6-3-2-4-7-20)21-12-14-30(15-13-21)29(32)23-10-11-27-24(16-23)17-25(31)19-35-27/h2*2-11,16,18,21,28H,12-15,17,19H2,1H3/t2*28-/m10/s1
InChIKeyJQELLEPRXSOONN-LUXZWJPBSA-N
XLogP8.56
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.24
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one?
The IUPAC name of 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one (CID 158991240) is 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one.
What is the SMILES notation for 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one?
The canonical SMILES for 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one is CS(=O)(=O)c1cccc([C@@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)CC(=O)CO4)CC2)c1.CS(=O)(=O)c1cccc([C@H](c2ccccc2)C2CCN(C(=O)c3ccc4c(c3)CC(=O)CO4)CC2)c1.
What is the InChIKey of 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one?
The InChIKey is JQELLEPRXSOONN-LUXZWJPBSA-N. The full InChI is InChI=1S/2C29H29NO5S/c2*1-36(33,34)26-9-5-8-22(18-26)28(20-6-3-2-4-7-20)21-12-14-30(15-13-21)29(32)23-10-11-27-24(16-23)17-25(31)19-35-27/h2*2-11,16,18,21,28H,12-15,17,19H2,1H3/t2*28-/m10/s1.
What are the key properties of 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one?
6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one has a molecular weight of 1007.24 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(S)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(3-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one is sourced from PubChem (CID 158991240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).