N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide

C26H39N3O3S — CID 90749201

IUPACN-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide
SMILESCC(C)CN(C[C@H](O)C(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H39N3O3S/c1-22(2)20-29(33(31,32)28-16-14-27(3)15-17-28)21-26(30)25(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24/h4-13,22,25-26,30H,14-21H2,1-3H3/t26-/m0/s1
InChIKeyBWXJPVCRTYLQMW-SANMLTNESA-N
MW473.68 g/mol
LogP2.90
Rot. Bonds11

About N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide

N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide (PubChem CID 90749201) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide
PubChem CID90749201
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC NameN-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide
SMILESCC(C)CN(C[C@H](O)C(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H39N3O3S/c1-22(2)20-29(33(31,32)28-16-14-27(3)15-17-28)21-26(30)25(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24/h4-13,22,25-26,30H,14-21H2,1-3H3/t26-/m0/s1
InChIKeyBWXJPVCRTYLQMW-SANMLTNESA-N
XLogP2.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide?
The IUPAC name of N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide (CID 90749201) is N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide.
What is the SMILES notation for N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide?
The canonical SMILES for N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide is CC(C)CN(C[C@H](O)C(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide?
The InChIKey is BWXJPVCRTYLQMW-SANMLTNESA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-22(2)20-29(33(31,32)28-16-14-27(3)15-17-28)21-26(30)25(18-23-10-6-4-7-11-23)19-24-12-8-5-9-13-24/h4-13,22,25-26,30H,14-21H2,1-3H3/t26-/m0/s1.
What are the key properties of N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide?
N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide has a molecular weight of 473.68 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-benzyl-2-hydroxy-4-phenylbutyl]-4-methyl-N-(2-methylpropyl)piperazine-1-sulfonamide is sourced from PubChem (CID 90749201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).