(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine

C20H26N2O3S — CID 10761962

IUPAC(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
InChIKeyKYZSAIKOCXDHKT-ICSRJNTNSA-N
MW374.51 g/mol
LogP2.68
Rot. Bonds6

About (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine (PubChem CID 10761962) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine
PubChem CID10761962
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1
InChIKeyKYZSAIKOCXDHKT-ICSRJNTNSA-N
XLogP2.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine (CID 10761962) is (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine is COc1ccc(S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine?
The InChIKey is KYZSAIKOCXDHKT-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-25-19-11-10-17(26(2,23)24)13-16(19)14-22-18-9-6-12-21-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-22H,6,9,12,14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine has a molecular weight of 374.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 10761962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).