N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

C28H34N4O5S2 — CID 146211934

IUPACN-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(=O)N2CCC(C#N)CC2)cc1
InChIInChI=1S/C28H34N4O5S2/c1-2-38(34,35)30-21-25-9-6-16-32(25)39(36,37)26-12-10-24(11-13-26)27(19-22-7-4-3-5-8-22)28(33)31-17-14-23(20-29)15-18-31/h2-5,7-8,10-13,23,25,27,30H,1,6,9,14-19,21H2/t25-,27?/m1/s1
InChIKeyWTDXLMNSWCIETB-CSMDKSQMSA-N
MW570.74 g/mol
LogP2.99
Rot. Bonds10

About N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide

N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (PubChem CID 146211934) has the molecular formula C28H34N4O5S2 and a molecular weight of 570.74 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
PubChem CID146211934
Molecular FormulaC28H34N4O5S2
Molecular Weight570.74 g/mol
Exact Mass570.20
IUPAC NameN-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(=O)N2CCC(C#N)CC2)cc1
InChIInChI=1S/C28H34N4O5S2/c1-2-38(34,35)30-21-25-9-6-16-32(25)39(36,37)26-12-10-24(11-13-26)27(19-22-7-4-3-5-8-22)28(33)31-17-14-23(20-29)15-18-31/h2-5,7-8,10-13,23,25,27,30H,1,6,9,14-19,21H2/t25-,27?/m1/s1
InChIKeyWTDXLMNSWCIETB-CSMDKSQMSA-N
XLogP2.99
TPSA127.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
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
(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-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212037
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
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
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-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211195
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-methyl-1-[1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine
CID 115316524

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide (CID 146211934) is N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(C(Cc2ccccc2)C(=O)N2CCC(C#N)CC2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
The InChIKey is WTDXLMNSWCIETB-CSMDKSQMSA-N. The full InChI is InChI=1S/C28H34N4O5S2/c1-2-38(34,35)30-21-25-9-6-16-32(25)39(36,37)26-12-10-24(11-13-26)27(19-22-7-4-3-5-8-22)28(33)31-17-14-23(20-29)15-18-31/h2-5,7-8,10-13,23,25,27,30H,1,6,9,14-19,21H2/t25-,27?/m1/s1.
What are the key properties of N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide?
N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide has a molecular weight of 570.74 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).