2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C24H27ClF3N3O5S2 — CID 146210877

IUPAC2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=C(Cl)CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H27ClF3N3O5S2/c1-17(25)16-37(33,34)30-15-21-3-2-12-31(21)38(35,36)22-10-6-18(7-11-22)13-23(32)29-14-19-4-8-20(9-5-19)24(26,27)28/h4-11,21,30H,1-3,12-16H2,(H,29,32)/t21-/m1/s1
InChIKeyWSZJSCWBYWPYQV-OAQYLSRUSA-N
MW594.08 g/mol
LogP3.39
Rot. Bonds11

About 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 146210877) has the molecular formula C24H27ClF3N3O5S2 and a molecular weight of 594.08 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID146210877
Molecular FormulaC24H27ClF3N3O5S2
Molecular Weight594.08 g/mol
Exact Mass593.10
IUPAC Name2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC=C(Cl)CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H27ClF3N3O5S2/c1-17(25)16-37(33,34)30-15-21-3-2-12-31(21)38(35,36)22-10-6-18(7-11-22)13-23(32)29-14-19-4-8-20(9-5-19)24(26,27)28/h4-11,21,30H,1-3,12-16H2,(H,29,32)/t21-/m1/s1
InChIKeyWSZJSCWBYWPYQV-OAQYLSRUSA-N
XLogP3.39
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.08
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 16829927
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211923
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
N-[2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]ethyl]adamantane-1-carboxamide
CID 69082790
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222672
N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide
CID 146210515
5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146198676
2-[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26562249
4-chloro-N-[[5-[2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 142684911
3-(4-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 27052389
4-chloro-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286218
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16826832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 146210877) is 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is C=C(Cl)CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is WSZJSCWBYWPYQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27ClF3N3O5S2/c1-17(25)16-37(33,34)30-15-21-3-2-12-31(21)38(35,36)22-10-6-18(7-11-22)13-23(32)29-14-19-4-8-20(9-5-19)24(26,27)28/h4-11,21,30H,1-3,12-16H2,(H,29,32)/t21-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 594.08 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(2-chloroprop-2-enylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 146210877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).