2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide

C22H27N3O5S2 — CID 146211410

IUPAC2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C22H27N3O5S2/c1-2-31(27,28)24-16-19-9-6-14-25(19)32(29,30)20-12-10-18(11-13-20)21(22(23)26)15-17-7-4-3-5-8-17/h2-5,7-8,10-13,19,21,24H,1,6,9,14-16H2,(H2,23,26)/t19-,21?/m1/s1
InChIKeyCXCBCAAQNCJBDW-YMBRHYMPSA-N
MW477.61 g/mol
LogP1.71
Rot. Bonds10

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

2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (PubChem CID 146211410) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
PubChem CID146211410
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C22H27N3O5S2/c1-2-31(27,28)24-16-19-9-6-14-25(19)32(29,30)20-12-10-18(11-13-20)21(22(23)26)15-17-7-4-3-5-8-17/h2-5,7-8,10-13,19,21,24H,1,6,9,14-16H2,(H2,23,26)/t19-,21?/m1/s1
InChIKeyCXCBCAAQNCJBDW-YMBRHYMPSA-N
XLogP1.71
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211934
(E)-N-[[(2R)-1-[4-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 146210663
N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212011
N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211098
N-benzyl-2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211339
N-benzyl-2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-methoxyethyl)acetamide
CID 146211323
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
2-[4-[(5-ethenylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)sulfonyl]phenyl]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 146210622
3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide
CID 146211024
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
N-methyl-1-[1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 115316524
N'-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N-ethyloxamide
CID 7286107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The IUPAC name of 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide (CID 146211410) is 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The canonical SMILES for 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(N)=O)cc1.
What is the InChIKey of 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
The InChIKey is CXCBCAAQNCJBDW-YMBRHYMPSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-2-31(27,28)24-16-19-9-6-14-25(19)32(29,30)20-12-10-18(11-13-20)21(22(23)26)15-17-7-4-3-5-8-17/h2-5,7-8,10-13,19,21,24H,1,6,9,14-16H2,(H2,23,26)/t19-,21?/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide?
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide has a molecular weight of 477.61 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide is sourced from PubChem (CID 146211410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).