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

C24H33N3O3S — CID 67584556

IUPAC7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)C)cc(C[C@@H]2CCCN(N)[C@@H]2c2ccccc2)c2c1CC(C)O2
InChIInChI=1S/C24H33N3O3S/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/t16?,19-,23+/m0/s1
InChIKeyMGILLRBSQAWZGC-GAKOPZHISA-N
MW443.61 g/mol
LogP3.44
Rot. Bonds5

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

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 67584556) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID67584556
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCc1c(S(=O)(=O)N(C)C)cc(C[C@@H]2CCCN(N)[C@@H]2c2ccccc2)c2c1CC(C)O2
InChIInChI=1S/C24H33N3O3S/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/t16?,19-,23+/m0/s1
InChIKeyMGILLRBSQAWZGC-GAKOPZHISA-N
XLogP3.44
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.44
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 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 67584556) is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide is Cc1c(S(=O)(=O)N(C)C)cc(C[C@@H]2CCCN(N)[C@@H]2c2ccccc2)c2c1CC(C)O2.
What is the InChIKey of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is MGILLRBSQAWZGC-GAKOPZHISA-N. The full InChI is InChI=1S/C24H33N3O3S/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/t16?,19-,23+/m0/s1.
What are the key properties of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 443.61 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 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,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 67584556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).