[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone

C48H56N4O6S2 — CID 123308171

IUPAC[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3c3ccccc3)n2)c(C)c1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3[C@H](C)CCC[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C26H28N2O3S.C22H28N2O3S/c1-19-14-15-25(20(2)17-19)32(30,31)18-22-11-8-12-23(27-22)26(29)28-16-7-6-13-24(28)21-9-4-3-5-10-21;1-15-11-12-21(16(2)13-15)28(26,27)14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h3-5,8-12,14-15,17,24H,6-7,13,16,18H2,1-2H3;6,9-13,17-18H,5,7-8,14H2,1-4H3/t;17-,18+
InChIKeyOUMQUQWLNRINBE-XZHRRJJZSA-N
MW849.13 g/mol
LogP9.12
Rot. Bonds9

About [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone

[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 123308171) has the molecular formula C48H56N4O6S2 and a molecular weight of 849.13 g/mol. Its IUPAC name is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID123308171
Molecular FormulaC48H56N4O6S2
Molecular Weight849.13 g/mol
Exact Mass848.36
IUPAC Name[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3c3ccccc3)n2)c(C)c1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3[C@H](C)CCC[C@@H]3C)n2)c(C)c1
InChIInChI=1S/C26H28N2O3S.C22H28N2O3S/c1-19-14-15-25(20(2)17-19)32(30,31)18-22-11-8-12-23(27-22)26(29)28-16-7-6-13-24(28)21-9-4-3-5-10-21;1-15-11-12-21(16(2)13-15)28(26,27)14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h3-5,8-12,14-15,17,24H,6-7,13,16,18H2,1-2H3;6,9-13,17-18H,5,7-8,14H2,1-4H3/t;17-,18+
InChIKeyOUMQUQWLNRINBE-XZHRRJJZSA-N
XLogP9.12
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.13
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone (CID 123308171) is [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3c3ccccc3)n2)c(C)c1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3[C@H](C)CCC[C@@H]3C)n2)c(C)c1.
What is the InChIKey of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is OUMQUQWLNRINBE-XZHRRJJZSA-N. The full InChI is InChI=1S/C26H28N2O3S.C22H28N2O3S/c1-19-14-15-25(20(2)17-19)32(30,31)18-22-11-8-12-23(27-22)26(29)28-16-7-6-13-24(28)21-9-4-3-5-10-21;1-15-11-12-21(16(2)13-15)28(26,27)14-19-9-6-10-20(23-19)22(25)24-17(3)7-5-8-18(24)4/h3-5,8-12,14-15,17,24H,6-7,13,16,18H2,1-2H3;6,9-13,17-18H,5,7-8,14H2,1-4H3/t;17-,18+.
What are the key properties of [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone?
[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 849.13 g/mol, XLogP of 9.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone;[6-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 123308171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).