N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide

C25H32N4O6S2 — CID 146211307

IUPACN-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CC(=O)N(C)C)Cc3ccccc3)cc2)C1
InChIInChI=1S/C25H32N4O6S2/c1-4-36(32,33)26-16-21-14-15-29(18-21)37(34,35)23-12-10-22(11-13-23)25(31)28(19-24(30)27(2)3)17-20-8-6-5-7-9-20/h4-13,21,26H,1,14-19H2,2-3H3/t21-/m1/s1
InChIKeyTULUKQDXMOFESU-OAQYLSRUSA-N
MW548.69 g/mol
LogP1.49
Rot. Bonds11

About N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide

N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 146211307) has the molecular formula C25H32N4O6S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
PubChem CID146211307
Molecular FormulaC25H32N4O6S2
Molecular Weight548.69 g/mol
Exact Mass548.18
IUPAC NameN-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CC(=O)N(C)C)Cc3ccccc3)cc2)C1
InChIInChI=1S/C25H32N4O6S2/c1-4-36(32,33)26-16-21-14-15-29(18-21)37(34,35)23-12-10-22(11-13-23)25(31)28(19-24(30)27(2)3)17-20-8-6-5-7-9-20/h4-13,21,26H,1,14-19H2,2-3H3/t21-/m1/s1
InChIKeyTULUKQDXMOFESU-OAQYLSRUSA-N
XLogP1.49
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146211301
N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146210442
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210908
4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 146210446
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
CID 146210755
N-[2-(dimethylamino)ethyl]-2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 146211802
1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
CID 146210891
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211053
N-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211158
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide (CID 146211307) is N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CC(=O)N(C)C)Cc3ccccc3)cc2)C1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?
The InChIKey is TULUKQDXMOFESU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O6S2/c1-4-36(32,33)26-16-21-14-15-29(18-21)37(34,35)23-12-10-22(11-13-23)25(31)28(19-24(30)27(2)3)17-20-8-6-5-7-9-20/h4-13,21,26H,1,14-19H2,2-3H3/t21-/m1/s1.
What are the key properties of N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?
N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 548.69 g/mol, XLogP of 1.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 146211307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).