7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride

C22H30ClN3O3S — CID 67584463

IUPAC7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OC(C)C2.Cl
InChIInChI=1S/C22H29N3O3S.ClH/c1-15-11-18-13-20(29(26,27)24-2)14-19(22(18)28-15)12-17-9-6-10-25(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21,24H,6,9-12,23H2,1-2H3;1H/t15?,17-,21+;/m0./s1
InChIKeyVOPBWPZEVGQTLP-DUMIYCEHSA-N
MW452.02 g/mol
LogP3.21
Rot. Bonds5

About 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (PubChem CID 67584463) has the molecular formula C22H30ClN3O3S and a molecular weight of 452.02 g/mol. Its IUPAC name is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
PubChem CID67584463
Molecular FormulaC22H30ClN3O3S
Molecular Weight452.02 g/mol
Exact Mass451.17
IUPAC Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OC(C)C2.Cl
InChIInChI=1S/C22H29N3O3S.ClH/c1-15-11-18-13-20(29(26,27)24-2)14-19(22(18)28-15)12-17-9-6-10-25(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21,24H,6,9-12,23H2,1-2H3;1H/t15?,17-,21+;/m0./s1
InChIKeyVOPBWPZEVGQTLP-DUMIYCEHSA-N
XLogP3.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;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 2813489
CID 2813489
CID 4074167
CID 4074167
CID 67584636
CID 67584636
CID 67585573
CID 67585573
CID 51121443
CID 51121443
CID 67584637
CID 67584637
CID 67585574
CID 67585574
CID 90558044
CID 90558044
CID 90558070
CID 90558070
CID 90558091
CID 90558091
CID 90558104
CID 90558104
CID 120764723
CID 120764723

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (CID 67584463) is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.
What is the SMILES notation for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The canonical SMILES for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is CNS(=O)(=O)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OC(C)C2.Cl.
What is the InChIKey of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The InChIKey is VOPBWPZEVGQTLP-DUMIYCEHSA-N. The full InChI is InChI=1S/C22H29N3O3S.ClH/c1-15-11-18-13-20(29(26,27)24-2)14-19(22(18)28-15)12-17-9-6-10-25(23)21(17)16-7-4-3-5-8-16;/h3-5,7-8,13-15,17,21,24H,6,9-12,23H2,1-2H3;1H/t15?,17-,21+;/m0./s1.
What are the key properties of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is sourced from PubChem (CID 67584463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).