2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide

C23H29N3O5S2 — CID 146210755

IUPAC2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NCCc3ccccc3)cc2)C1
InChIInChI=1S/C23H29N3O5S2/c1-2-32(28,29)25-17-21-13-15-26(18-21)33(30,31)22-10-8-20(9-11-22)16-23(27)24-14-12-19-6-4-3-5-7-19/h2-11,21,25H,1,12-18H2,(H,24,27)
InChIKeyMLXSJDBBRVWTCL-UHFFFAOYSA-N
MW491.64 g/mol
LogP1.66
Rot. Bonds11

About 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide (PubChem CID 146210755) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
PubChem CID146210755
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NCCc3ccccc3)cc2)C1
InChIInChI=1S/C23H29N3O5S2/c1-2-32(28,29)25-17-21-13-15-26(18-21)33(30,31)22-10-8-20(9-11-22)16-23(27)24-14-12-19-6-4-3-5-7-19/h2-11,21,25H,1,12-18H2,(H,24,27)
InChIKeyMLXSJDBBRVWTCL-UHFFFAOYSA-N
XLogP1.66
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 146211802
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355
2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
CID 146210794
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 146210965
N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146211307
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 146211783
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
CID 146211204
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
N-[[(3R)-1-[3-(hydroxyamino)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211907
N-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211158
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433
N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146211301

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide (CID 146210755) is 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(CC(=O)NCCc3ccccc3)cc2)C1.
What is the InChIKey of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?
The InChIKey is MLXSJDBBRVWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-2-32(28,29)25-17-21-13-15-26(18-21)33(30,31)22-10-8-20(9-11-22)16-23(27)24-14-12-19-6-4-3-5-7-19/h2-11,21,25H,1,12-18H2,(H,24,27).
What are the key properties of 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide?
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide has a molecular weight of 491.64 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 146210755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).