N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide

C25H33N3O6S2 — CID 146211323

IUPACN-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(CC(=O)N(CCOC)Cc2ccccc2)cc1
InChIInChI=1S/C25H33N3O6S2/c1-3-35(30,31)26-19-23-10-7-15-28(23)36(32,33)24-13-11-21(12-14-24)18-25(29)27(16-17-34-2)20-22-8-5-4-6-9-22/h3-6,8-9,11-14,23,26H,1,7,10,15-20H2,2H3/t23-/m1/s1
InChIKeyTUOSUMBPIITPEE-HSZRJFAPSA-N
MW535.69 g/mol
LogP2.12
Rot. Bonds13

About N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide

N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide (PubChem CID 146211323) has the molecular formula C25H33N3O6S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
PubChem CID146211323
Molecular FormulaC25H33N3O6S2
Molecular Weight535.69 g/mol
Exact Mass535.18
IUPAC NameN-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(CC(=O)N(CCOC)Cc2ccccc2)cc1
InChIInChI=1S/C25H33N3O6S2/c1-3-35(30,31)26-19-23-10-7-15-28(23)36(32,33)24-13-11-21(12-14-24)18-25(29)27(16-17-34-2)20-22-8-5-4-6-9-22/h3-6,8-9,11-14,23,26H,1,7,10,15-20H2,2H3/t23-/m1/s1
InChIKeyTUOSUMBPIITPEE-HSZRJFAPSA-N
XLogP2.12
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211339
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211934
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355
N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146211307
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-benzyl-2-cyclopentyl-N-(2-methoxyethyl)acetamide
CID 86975819
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
CID 146210755
N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212011
3-amino-N-[[1-[4-(2-methoxyethyl)phenyl]sulfonylpiperidin-2-yl]methyl]propanamide;hydrochloride
CID 120584602
ethyl 2-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286054

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide (CID 146211323) is N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(CC(=O)N(CCOC)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is TUOSUMBPIITPEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O6S2/c1-3-35(30,31)26-19-23-10-7-15-28(23)36(32,33)24-13-11-21(12-14-24)18-25(29)27(16-17-34-2)20-22-8-5-4-6-9-22/h3-6,8-9,11-14,23,26H,1,7,10,15-20H2,2H3/t23-/m1/s1.
What are the key properties of N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide?
N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 535.69 g/mol, XLogP of 2.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 146211323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).