2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C26H37N3O4S — CID 23594225

IUPAC2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIInChI=1S/C26H37N3O4S/c1-3-4-16-34(32,33)27-18-22-12-10-21(11-13-22)17-26(31)28(2)25(23-8-6-5-7-9-23)20-29-15-14-24(30)19-29/h5-13,24-25,27,30H,3-4,14-20H2,1-2H3/t24-,25+/m0/s1
InChIKeyQYAKOPWJZZFMIO-LOSJGSFVSA-N
MW487.67 g/mol
LogP2.71
Rot. Bonds12

About 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 23594225) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID23594225
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIInChI=1S/C26H37N3O4S/c1-3-4-16-34(32,33)27-18-22-12-10-21(11-13-22)17-26(31)28(2)25(23-8-6-5-7-9-23)20-29-15-14-24(30)19-29/h5-13,24-25,27,30H,3-4,14-20H2,1-2H3/t24-,25+/m0/s1
InChIKeyQYAKOPWJZZFMIO-LOSJGSFVSA-N
XLogP2.71
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 23594225) is 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is QYAKOPWJZZFMIO-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-3-4-16-34(32,33)27-18-22-12-10-21(11-13-22)17-26(31)28(2)25(23-8-6-5-7-9-23)20-29-15-14-24(30)19-29/h5-13,24-25,27,30H,3-4,14-20H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 487.67 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 23594225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).