(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine

C22H37N3O2S — CID 130305032

IUPAC(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
SMILESCC(C)[C@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1CC1CCC(C)N(C)C1
InChIInChI=1S/C22H37N3O2S/c1-17(2)22-16-24(20-7-6-8-21(13-20)28(5,26)27)11-12-25(22)15-19-10-9-18(3)23(4)14-19/h6-8,13,17-19,22H,9-12,14-16H2,1-5H3/t18?,19?,22-/m1/s1
InChIKeyHMPRHSOXBHQIPH-OBFZPWGMSA-N
MW407.62 g/mol
LogP2.97
Rot. Bonds5

About (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine

(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine (PubChem CID 130305032) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
PubChem CID130305032
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC Name(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine
SMILESCC(C)[C@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1CC1CCC(C)N(C)C1
InChIInChI=1S/C22H37N3O2S/c1-17(2)22-16-24(20-7-6-8-21(13-20)28(5,26)27)11-12-25(22)15-19-10-9-18(3)23(4)14-19/h6-8,13,17-19,22H,9-12,14-16H2,1-5H3/t18?,19?,22-/m1/s1
InChIKeyHMPRHSOXBHQIPH-OBFZPWGMSA-N
XLogP2.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
The IUPAC name of (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine (CID 130305032) is (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
The canonical SMILES for (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine is CC(C)[C@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1CC1CCC(C)N(C)C1.
What is the InChIKey of (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
The InChIKey is HMPRHSOXBHQIPH-OBFZPWGMSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-17(2)22-16-24(20-7-6-8-21(13-20)28(5,26)27)11-12-25(22)15-19-10-9-18(3)23(4)14-19/h6-8,13,17-19,22H,9-12,14-16H2,1-5H3/t18?,19?,22-/m1/s1.
What are the key properties of (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine?
(2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine has a molecular weight of 407.62 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1,6-dimethylpiperidin-3-yl)methyl]-4-(3-methylsulfonylphenyl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 130305032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).