3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide

C19H25F2N3O5S2 — CID 146211024

IUPAC3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(CC3CC3(F)F)C(N)=O)cc2)C1
InChIInChI=1S/C19H25F2N3O5S2/c1-2-30(26,27)23-11-13-7-8-24(12-13)31(28,29)16-5-3-14(4-6-16)17(18(22)25)9-15-10-19(15,20)21/h2-6,13,15,17,23H,1,7-12H2,(H2,22,25)/t13-,15?,17?/m1/s1
InChIKeyRUIZSBSMLAMXIQ-BZOOQXSSSA-N
MW477.56 g/mol
LogP1.37
Rot. Bonds10

About 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide

3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide (PubChem CID 146211024) has the molecular formula C19H25F2N3O5S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide
PubChem CID146211024
Molecular FormulaC19H25F2N3O5S2
Molecular Weight477.56 g/mol
Exact Mass477.12
IUPAC Name3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(CC3CC3(F)F)C(N)=O)cc2)C1
InChIInChI=1S/C19H25F2N3O5S2/c1-2-30(26,27)23-11-13-7-8-24(12-13)31(28,29)16-5-3-14(4-6-16)17(18(22)25)9-15-10-19(15,20)21/h2-6,13,15,17,23H,1,7-12H2,(H2,22,25)/t13-,15?,17?/m1/s1
InChIKeyRUIZSBSMLAMXIQ-BZOOQXSSSA-N
XLogP1.37
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-piperidin-3-ylpropanamide
CID 146210757
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
1-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N,N-dimethylcyclopropane-1-carboxamide
CID 146210891
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433
N-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211158
N-[2-(dimethylamino)ethyl]-2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 146211802
N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211195
2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
CID 146210794
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 146211783
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
CID 146211204
N-[[(3R)-1-[3-(hydroxyamino)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211907
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
CID 146210755

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide?
The IUPAC name of 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide (CID 146211024) is 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide.
What is the SMILES notation for 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide?
The canonical SMILES for 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(CC3CC3(F)F)C(N)=O)cc2)C1.
What is the InChIKey of 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide?
The InChIKey is RUIZSBSMLAMXIQ-BZOOQXSSSA-N. The full InChI is InChI=1S/C19H25F2N3O5S2/c1-2-30(26,27)23-11-13-7-8-24(12-13)31(28,29)16-5-3-14(4-6-16)17(18(22)25)9-15-10-19(15,20)21/h2-6,13,15,17,23H,1,7-12H2,(H2,22,25)/t13-,15?,17?/m1/s1.
What are the key properties of 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide?
3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide has a molecular weight of 477.56 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide is sourced from PubChem (CID 146211024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).