N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

C25H32N4O6S2 — CID 146211195

IUPACN-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(Cc3cccnc3)C(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C25H32N4O6S2/c1-2-36(31,32)27-18-21-9-11-29(19-21)37(33,34)23-7-5-22(6-8-23)24(16-20-4-3-10-26-17-20)25(30)28-12-14-35-15-13-28/h2-8,10,17,21,24,27H,1,9,11-16,18-19H2
InChIKeyNAQUQSUZQSXDGZ-UHFFFAOYSA-N
MW548.69 g/mol
LogP1.34
Rot. Bonds10

About N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146211195) has the molecular formula C25H32N4O6S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146211195
Molecular FormulaC25H32N4O6S2
Molecular Weight548.69 g/mol
Exact Mass548.18
IUPAC NameN-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(Cc3cccnc3)C(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C25H32N4O6S2/c1-2-36(31,32)27-18-21-9-11-29(19-21)37(33,34)23-7-5-22(6-8-23)24(16-20-4-3-10-26-17-20)25(30)28-12-14-35-15-13-28/h2-8,10,17,21,24,27H,1,9,11-16,18-19H2
InChIKeyNAQUQSUZQSXDGZ-UHFFFAOYSA-N
XLogP1.34
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)-1-morpholin-4-yl-3-pyridin-3-ylpropan-1-one
CID 110296410
1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenyl-3-pyridin-3-ylpropan-1-one
CID 110624572
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
3-(2,2-difluorocyclopropyl)-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]propanamide
CID 146211024
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(2-phenylethyl)acetamide
CID 146210755
(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
2-(3,4-dichlorophenyl)-N-[[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]methyl]acetamide
CID 146210794
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-methyloxetan-3-yl)acetamide
CID 146211204
N-benzyl-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 146211355
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 146211783
N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211934

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146211195) is N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(Cc3cccnc3)C(=O)N3CCOCC3)cc2)C1.
What is the InChIKey of N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is NAQUQSUZQSXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S2/c1-2-36(31,32)27-18-21-9-11-29(19-21)37(33,34)23-7-5-22(6-8-23)24(16-20-4-3-10-26-17-20)25(30)28-12-14-35-15-13-28/h2-8,10,17,21,24,27H,1,9,11-16,18-19H2.
What are the key properties of N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 548.69 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).