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

C22H25Cl2N3O5S2 — CID 146210794

IUPAC2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CNC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C22H25Cl2N3O5S2/c1-2-33(29,30)26-14-18-9-10-27(15-18)34(31,32)19-6-3-16(4-7-19)13-25-22(28)12-17-5-8-20(23)21(24)11-17/h2-8,11,18,26H,1,9-10,12-15H2,(H,25,28)/t18-/m1/s1
InChIKeyPZBLHJAWCJJQFL-GOSISDBHSA-N
MW546.50 g/mol
LogP2.93
Rot. Bonds10

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

2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide (PubChem CID 146210794) has the molecular formula C22H25Cl2N3O5S2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
PubChem CID146210794
Molecular FormulaC22H25Cl2N3O5S2
Molecular Weight546.50 g/mol
Exact Mass545.06
IUPAC Name2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CNC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C22H25Cl2N3O5S2/c1-2-33(29,30)26-14-18-9-10-27(15-18)34(31,32)19-6-3-16(4-7-19)13-25-22(28)12-17-5-8-20(23)21(24)11-17/h2-8,11,18,26H,1,9-10,12-15H2,(H,25,28)/t18-/m1/s1
InChIKeyPZBLHJAWCJJQFL-GOSISDBHSA-N
XLogP2.93
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 146210965
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
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
CID 146211204
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 146211783
4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 146211343
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-[[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210402
N-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211158
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide (CID 146210794) is 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CNC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide?
The InChIKey is PZBLHJAWCJJQFL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25Cl2N3O5S2/c1-2-33(29,30)26-14-18-9-10-27(15-18)34(31,32)19-6-3-16(4-7-19)13-25-22(28)12-17-5-8-20(23)21(24)11-17/h2-8,11,18,26H,1,9-10,12-15H2,(H,25,28)/t18-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide?
2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide has a molecular weight of 546.50 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide is sourced from PubChem (CID 146210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).