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

C23H32ClN3O3S — CID 67584467

IUPAC(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
SMILESC[C@H]1Cc2cc(S(=O)(=O)N(C)C)cc(C[C@@H]3CCCN(N)C3c3ccccc3)c2O1.Cl
InChIInChI=1S/C23H31N3O3S.ClH/c1-16-12-19-14-21(30(27,28)25(2)3)15-20(23(19)29-16)13-18-10-7-11-26(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,7,10-13,24H2,1-3H3;1H/t16-,18-,22?;/m0./s1
InChIKeyKHVDBCGWYNWDAW-YDMDGPAASA-N
MW466.05 g/mol
LogP3.55
Rot. Bonds5

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

(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (PubChem CID 67584467) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
PubChem CID67584467
Molecular FormulaC23H32ClN3O3S
Molecular Weight466.05 g/mol
Exact Mass465.19
IUPAC Name(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
SMILESC[C@H]1Cc2cc(S(=O)(=O)N(C)C)cc(C[C@@H]3CCCN(N)C3c3ccccc3)c2O1.Cl
InChIInChI=1S/C23H31N3O3S.ClH/c1-16-12-19-14-21(30(27,28)25(2)3)15-20(23(19)29-16)13-18-10-7-11-26(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,7,10-13,24H2,1-3H3;1H/t16-,18-,22?;/m0./s1
InChIKeyKHVDBCGWYNWDAW-YDMDGPAASA-N
XLogP3.55
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 2813489
N-cyclopropyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methoxybenzenesulfonamide
CID 4074167
(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 67584636
(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 67585573
(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
CID 67584637
(3S)-3-[[(2S)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 67584979
(2S,3S)-3-[(5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
CID 67584982
(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
CID 67585574
2-(3-Fluorophenyl)-1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperazine
CID 120764955
1-Benzyl-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
CID 39911941
N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide;dihydrochloride
CID 19696630
N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide
CID 19696631

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The IUPAC name of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (CID 67584467) is (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.
What is the SMILES notation for (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The canonical SMILES for (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is C[C@H]1Cc2cc(S(=O)(=O)N(C)C)cc(C[C@@H]3CCCN(N)C3c3ccccc3)c2O1.Cl.
What is the InChIKey of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The InChIKey is KHVDBCGWYNWDAW-YDMDGPAASA-N. The full InChI is InChI=1S/C23H31N3O3S.ClH/c1-16-12-19-14-21(30(27,28)25(2)3)15-20(23(19)29-16)13-18-10-7-11-26(24)22(18)17-8-5-4-6-9-17;/h4-6,8-9,14-16,18,22H,7,10-13,24H2,1-3H3;1H/t16-,18-,22?;/m0./s1.
What are the key properties of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride has a molecular weight of 466.05 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2-trimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is sourced from PubChem (CID 67584467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).