2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide

C26H37N3O3S — CID 45488369

IUPAC2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(C)CN(C(C)C(=O)NC(CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H37N3O3S/c1-21(2)18-29(33(31,32)20-23-12-6-4-7-13-23)22(3)26(30)27-25(19-28-16-10-11-17-28)24-14-8-5-9-15-24/h4-9,12-15,21-22,25H,10-11,16-20H2,1-3H3,(H,27,30)
InChIKeyZIHKNZYAUAFXPH-UHFFFAOYSA-N
MW471.67 g/mol
LogP3.82
Rot. Bonds11

About 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide

2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 45488369) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide
PubChem CID45488369
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide
SMILESCC(C)CN(C(C)C(=O)NC(CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H37N3O3S/c1-21(2)18-29(33(31,32)20-23-12-6-4-7-13-23)22(3)26(30)27-25(19-28-16-10-11-17-28)24-14-8-5-9-15-24/h4-9,12-15,21-22,25H,10-11,16-20H2,1-3H3,(H,27,30)
InChIKeyZIHKNZYAUAFXPH-UHFFFAOYSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide (CID 45488369) is 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide is CC(C)CN(C(C)C(=O)NC(CN1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is ZIHKNZYAUAFXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-21(2)18-29(33(31,32)20-23-12-6-4-7-13-23)22(3)26(30)27-25(19-28-16-10-11-17-28)24-14-8-5-9-15-24/h4-9,12-15,21-22,25H,10-11,16-20H2,1-3H3,(H,27,30).
What are the key properties of 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide?
2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 471.67 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfonyl(2-methylpropyl)amino]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 45488369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).