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2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C26H32F3N3O6S2 — CID 146211053

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)N(CCCO)Cc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C26H32F3N3O6S2/c1-2-39(35,36)30-17-22-12-14-32(19-22)40(37,38)24-10-6-20(7-11-24)16-25(34)31(13-3-15-33)18-21-4-8-23(9-5-21)26(27,28)29/h2,4-11,22,30,33H,1,3,12-19H2/t22-/m1/s1
InChIKeyFFHRQNUARBJTDS-JOCHJYFZSA-N
MW603.69 g/mol
LogP2.73
Rot. Bonds13

About 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 146211053) has the molecular formula C26H32F3N3O6S2 and a molecular weight of 603.69 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID146211053
Molecular FormulaC26H32F3N3O6S2
Molecular Weight603.69 g/mol
Exact Mass603.17
IUPAC Name2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)N(CCCO)Cc3ccc(C(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C26H32F3N3O6S2/c1-2-39(35,36)30-17-22-12-14-32(19-22)40(37,38)24-10-6-20(7-11-24)16-25(34)31(13-3-15-33)18-21-4-8-23(9-5-21)26(27,28)29/h2,4-11,22,30,33H,1,3,12-19H2/t22-/m1/s1
InChIKeyFFHRQNUARBJTDS-JOCHJYFZSA-N
XLogP2.73
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 146211053) is 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(CC(=O)N(CCCO)Cc3ccc(C(F)(F)F)cc3)cc2)C1.
What is the InChIKey of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is FFHRQNUARBJTDS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32F3N3O6S2/c1-2-39(35,36)30-17-22-12-14-32(19-22)40(37,38)24-10-6-20(7-11-24)16-25(34)31(13-3-15-33)18-21-4-8-23(9-5-21)26(27,28)29/h2,4-11,22,30,33H,1,3,12-19H2/t22-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 603.69 g/mol, XLogP of 2.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146211053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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