(2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

C24H33ClN2O3S — CID 67584388

IUPAC(2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCC1Cc2cc(S(=O)(=O)C(C)C)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl
InChIInChI=1S/C24H32N2O3S.ClH/c1-16(2)30(27,28)22-14-20-12-17(3)29-24(20)21(15-22)13-19-10-7-11-26(25)23(19)18-8-5-4-6-9-18;/h4-6,8-9,14-17,19,23H,7,10-13,25H2,1-3H3;1H/t17?,19-,23+;/m0./s1
InChIKeyOHZVWBNXZRIGKK-SFHMOUPGSA-N
MW465.06 g/mol
LogP4.48
Rot. Bonds5

About (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride

(2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584388) has the molecular formula C24H33ClN2O3S and a molecular weight of 465.06 g/mol. Its IUPAC name is (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67584388
Molecular FormulaC24H33ClN2O3S
Molecular Weight465.06 g/mol
Exact Mass464.19
IUPAC Name(2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCC1Cc2cc(S(=O)(=O)C(C)C)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl
InChIInChI=1S/C24H32N2O3S.ClH/c1-16(2)30(27,28)22-14-20-12-17(3)29-24(20)21(15-22)13-19-10-7-11-26(25)23(19)18-8-5-4-6-9-18;/h4-6,8-9,14-17,19,23H,7,10-13,25H2,1-3H3;1H/t17?,19-,23+;/m0./s1
InChIKeyOHZVWBNXZRIGKK-SFHMOUPGSA-N
XLogP4.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.06
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584388) is (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is CC1Cc2cc(S(=O)(=O)C(C)C)cc(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c2O1.Cl.
What is the InChIKey of (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is OHZVWBNXZRIGKK-SFHMOUPGSA-N. The full InChI is InChI=1S/C24H32N2O3S.ClH/c1-16(2)30(27,28)22-14-20-12-17(3)29-24(20)21(15-22)13-19-10-7-11-26(25)23(19)18-8-5-4-6-9-18;/h4-6,8-9,14-17,19,23H,7,10-13,25H2,1-3H3;1H/t17?,19-,23+;/m0./s1.
What are the key properties of (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride has a molecular weight of 465.06 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).