(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine

C25H30N2O3S — CID 54310446

IUPAC(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC[C@@H]3c3ccccc3)[nH]2)c1
InChIInChI=1S/C25H30N2O3S/c1-3-31(28,29)21-13-15-25(30-2)22(17-21)23-14-12-20(26-23)18-27-16-8-7-11-24(27)19-9-5-4-6-10-19/h4-6,9-10,12-15,17,24,26H,3,7-8,11,16,18H2,1-2H3/t24-/m1/s1
InChIKeySKMONACLVOEHQQ-XMMPIXPASA-N
MW438.59 g/mol
LogP5.21
Rot. Bonds7

About (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine

(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine (PubChem CID 54310446) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine.

Molecular Properties

Compound Name(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
PubChem CID54310446
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC[C@@H]3c3ccccc3)[nH]2)c1
InChIInChI=1S/C25H30N2O3S/c1-3-31(28,29)21-13-15-25(30-2)22(17-21)23-14-12-20(26-23)18-27-16-8-7-11-24(27)19-9-5-4-6-10-19/h4-6,9-10,12-15,17,24,26H,3,7-8,11,16,18H2,1-2H3/t24-/m1/s1
InChIKeySKMONACLVOEHQQ-XMMPIXPASA-N
XLogP5.21
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine?
The IUPAC name of (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine (CID 54310446) is (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine.
What is the SMILES notation for (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine?
The canonical SMILES for (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine is CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCC[C@@H]3c3ccccc3)[nH]2)c1.
What is the InChIKey of (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine?
The InChIKey is SKMONACLVOEHQQ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-3-31(28,29)21-13-15-25(30-2)22(17-21)23-14-12-20(26-23)18-27-16-8-7-11-24(27)19-9-5-4-6-10-19/h4-6,9-10,12-15,17,24,26H,3,7-8,11,16,18H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine?
(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine has a molecular weight of 438.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine is sourced from PubChem (CID 54310446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).