(2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine

C26H36N2O3S — CID 15463387

IUPAC(2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
InChIInChI=1S/C26H36N2O3S/c1-20-19-27(23-7-5-4-6-8-23)17-18-28(20)21(2)22-9-13-25(14-10-22)32(29,30)26-15-11-24(31-3)12-16-26/h9-16,20-21,23H,4-8,17-19H2,1-3H3/t20-,21+/m1/s1
InChIKeyDZFNPOZRQHNAAX-RTWAWAEBSA-N
MW456.65 g/mol
LogP4.93
Rot. Bonds6

About (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine

(2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine (PubChem CID 15463387) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
PubChem CID15463387
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name(2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
SMILESCOc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
InChIInChI=1S/C26H36N2O3S/c1-20-19-27(23-7-5-4-6-8-23)17-18-28(20)21(2)22-9-13-25(14-10-22)32(29,30)26-15-11-24(31-3)12-16-26/h9-16,20-21,23H,4-8,17-19H2,1-3H3/t20-,21+/m1/s1
InChIKeyDZFNPOZRQHNAAX-RTWAWAEBSA-N
XLogP4.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine?
The IUPAC name of (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine (CID 15463387) is (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine?
The canonical SMILES for (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine is COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1.
What is the InChIKey of (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine?
The InChIKey is DZFNPOZRQHNAAX-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-20-19-27(23-7-5-4-6-8-23)17-18-28(20)21(2)22-9-13-25(14-10-22)32(29,30)26-15-11-24(31-3)12-16-26/h9-16,20-21,23H,4-8,17-19H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine?
(2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine has a molecular weight of 456.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyclohexyl-1-[(1S)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine is sourced from PubChem (CID 15463387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).