4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide

C22H23F4N3O5S2 — CID 146211343

IUPAC4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3F)cc2)C1
InChIInChI=1S/C22H23F4N3O5S2/c1-2-35(31,32)28-12-15-9-10-29(14-15)36(33,34)19-7-4-16(5-8-19)21(30)27-13-17-3-6-18(11-20(17)23)22(24,25)26/h2-8,11,15,28H,1,9-10,12-14H2,(H,27,30)/t15-/m1/s1
InChIKeySSALZNQDSSBYBX-OAHLLOKOSA-N
MW549.57 g/mol
LogP2.85
Rot. Bonds9

About 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide

4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 146211343) has the molecular formula C22H23F4N3O5S2 and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID146211343
Molecular FormulaC22H23F4N3O5S2
Molecular Weight549.57 g/mol
Exact Mass549.10
IUPAC Name4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3F)cc2)C1
InChIInChI=1S/C22H23F4N3O5S2/c1-2-35(31,32)28-12-15-9-10-29(14-15)36(33,34)19-7-4-16(5-8-19)21(30)27-13-17-3-6-18(11-20(17)23)22(24,25)26/h2-8,11,15,28H,1,9-10,12-14H2,(H,27,30)/t15-/m1/s1
InChIKeySSALZNQDSSBYBX-OAHLLOKOSA-N
XLogP2.85
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
CID 146210794
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210908
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-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211192
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
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-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 146210965
N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
CID 146210442

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide (CID 146211343) is 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3F)cc2)C1.
What is the InChIKey of 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is SSALZNQDSSBYBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23F4N3O5S2/c1-2-35(31,32)28-12-15-9-10-29(14-15)36(33,34)19-7-4-16(5-8-19)21(30)27-13-17-3-6-18(11-20(17)23)22(24,25)26/h2-8,11,15,28H,1,9-10,12-14H2,(H,27,30)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 549.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 146211343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).