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

C24H33ClN2O3S — CID 67584386

IUPAC(3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCC(C)S(=O)(=O)c1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.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-HAHMTZEBSA-N
MW465.06 g/mol
LogP4.48
Rot. Bonds5

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

(3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride (PubChem CID 67584386) has the molecular formula C24H33ClN2O3S and a molecular weight of 465.06 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
PubChem CID67584386
Molecular FormulaC24H33ClN2O3S
Molecular Weight465.06 g/mol
Exact Mass464.19
IUPAC Name(3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride
SMILESCC(C)S(=O)(=O)c1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.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-HAHMTZEBSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 67584636
CID 67584636
CID 67585573
CID 67585573
CID 67584637
CID 67584637
CID 67585574
CID 67585574
CID 53948858
CID 53948858
CID 67584388
CID 67584388
CID 67584390
CID 67584390
CID 67584407
CID 67584407
CID 67584461
CID 67584461
CID 67584463
CID 67584463
CID 67584467
CID 67584467
CID 67584471
CID 67584471

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The IUPAC name of (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride (CID 67584386) is (3S)-3-[[(2S)-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 (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The canonical SMILES for (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride is CC(C)S(=O)(=O)c1cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c(c1)C[C@H](C)O2.Cl.
What is the InChIKey of (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
The InChIKey is OHZVWBNXZRIGKK-HAHMTZEBSA-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 (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride?
(3S)-3-[[(2S)-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 (3S)-3-[[(2S)-2-methyl-5-propan-2-ylsulfonyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine;hydrochloride is sourced from PubChem (CID 67584386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).