(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride

C24H34ClN3O3S — CID 67584553

IUPAC(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
SMILESCc1c(S(=O)(=O)N(C)C)cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c1C[C@H](C)O2.Cl
InChIInChI=1S/C24H33N3O3S.ClH/c1-16-13-21-17(2)22(31(28,29)26(3)4)15-20(24(21)30-16)14-19-11-8-12-27(25)23(19)18-9-6-5-7-10-18;/h5-7,9-10,15-16,19,23H,8,11-14,25H2,1-4H3;1H/t16-,19-,23?;/m0./s1
InChIKeyVOVIZYYCAPXBAU-GGJOXQNSSA-N
MW480.07 g/mol
LogP3.86
Rot. Bonds5

About (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride

(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (PubChem CID 67584553) has the molecular formula C24H34ClN3O3S and a molecular weight of 480.07 g/mol. Its IUPAC name is (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
PubChem CID67584553
Molecular FormulaC24H34ClN3O3S
Molecular Weight480.07 g/mol
Exact Mass479.20
IUPAC Name(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
SMILESCc1c(S(=O)(=O)N(C)C)cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c1C[C@H](C)O2.Cl
InChIInChI=1S/C24H33N3O3S.ClH/c1-16-13-21-17(2)22(31(28,29)26(3)4)15-20(24(21)30-16)14-19-11-8-12-27(25)23(19)18-9-6-5-7-10-18;/h5-7,9-10,15-16,19,23H,8,11-14,25H2,1-4H3;1H/t16-,19-,23?;/m0./s1
InChIKeyVOVIZYYCAPXBAU-GGJOXQNSSA-N
XLogP3.86
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.07
LogP ≤ 53.86
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)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The IUPAC name of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride (CID 67584553) is (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-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,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The canonical SMILES for (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is Cc1c(S(=O)(=O)N(C)C)cc(C[C@@H]2CCCN(N)C2c2ccccc2)c2c1C[C@H](C)O2.Cl.
What is the InChIKey of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
The InChIKey is VOVIZYYCAPXBAU-GGJOXQNSSA-N. The full InChI is InChI=1S/C24H33N3O3S.ClH/c1-16-13-21-17(2)22(31(28,29)26(3)4)15-20(24(21)30-16)14-19-11-8-12-27(25)23(19)18-9-6-5-7-10-18;/h5-7,9-10,15-16,19,23H,8,11-14,25H2,1-4H3;1H/t16-,19-,23?;/m0./s1.
What are the key properties of (2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride?
(2S)-7-[[(3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride has a molecular weight of 480.07 g/mol, XLogP of 3.86, 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,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride is sourced from PubChem (CID 67584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).