N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

C23H28F3N3O5S2 — CID 146211192

IUPACN-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(N(CCO)Cc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C23H28F3N3O5S2/c1-2-35(31,32)27-15-19-11-12-29(17-19)36(33,34)22-9-7-21(8-10-22)28(13-14-30)16-18-3-5-20(6-4-18)23(24,25)26/h2-10,19,27,30H,1,11-17H2/t19-/m1/s1
InChIKeyOVKBZHXARUCBFD-LJQANCHMSA-N
MW547.62 g/mol
LogP2.78
Rot. Bonds11

About N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146211192) has the molecular formula C23H28F3N3O5S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146211192
Molecular FormulaC23H28F3N3O5S2
Molecular Weight547.62 g/mol
Exact Mass547.14
IUPAC NameN-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(N(CCO)Cc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C23H28F3N3O5S2/c1-2-35(31,32)27-15-19-11-12-29(17-19)36(33,34)22-9-7-21(8-10-22)28(13-14-30)16-18-3-5-20(6-4-18)23(24,25)26/h2-10,19,27,30H,1,11-17H2/t19-/m1/s1
InChIKeyOVKBZHXARUCBFD-LJQANCHMSA-N
XLogP2.78
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211053
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210908
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
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
4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 146211343
4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 146210446
N-[2-(dimethylamino)ethyl]-2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 146211802
1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 146211309
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146211192) is N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(N(CCO)Cc3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is OVKBZHXARUCBFD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28F3N3O5S2/c1-2-35(31,32)27-15-19-11-12-29(17-19)36(33,34)22-9-7-21(8-10-22)28(13-14-30)16-18-3-5-20(6-4-18)23(24,25)26/h2-10,19,27,30H,1,11-17H2/t19-/m1/s1.
What are the key properties of N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 547.62 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).