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

C27H33N3O5S2 — CID 146210622

IUPAC2-[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
SMILESC=CS(=O)(=O)N1CC2CCN(S(=O)(=O)c3ccc(C(Cc4ccccc4)C(=O)N4CCCC4)cc3)C2C1
InChIInChI=1S/C27H33N3O5S2/c1-2-36(32,33)29-19-23-14-17-30(26(23)20-29)37(34,35)24-12-10-22(11-13-24)25(18-21-8-4-3-5-9-21)27(31)28-15-6-7-16-28/h2-5,8-13,23,25-26H,1,6-7,14-20H2
InChIKeyLQXMELUKHTZFOX-UHFFFAOYSA-N
MW543.71 g/mol
LogP2.80
Rot. Bonds8

About 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

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 (PubChem CID 146210622) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146210622
Molecular FormulaC27H33N3O5S2
Molecular Weight543.71 g/mol
Exact Mass543.19
IUPAC Name2-[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
SMILESC=CS(=O)(=O)N1CC2CCN(S(=O)(=O)c3ccc(C(Cc4ccccc4)C(=O)N4CCCC4)cc3)C2C1
InChIInChI=1S/C27H33N3O5S2/c1-2-36(32,33)29-19-23-14-17-30(26(23)20-29)37(34,35)24-12-10-22(11-13-24)25(18-21-8-4-3-5-9-21)27(31)28-15-6-7-16-28/h2-5,8-13,23,25-26H,1,6-7,14-20H2
InChIKeyLQXMELUKHTZFOX-UHFFFAOYSA-N
XLogP2.80
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
(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
4-[(2R)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]benzenesulfonic acid
CID 142671079
N-[[1-[4-(1-morpholin-4-yl-1-oxo-3-pyridin-3-ylpropan-2-yl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211195
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
[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89239193
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
1-(4-methylpiperazin-1-yl)-2,3-diphenylpropan-1-one
CID 71449759
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CS(=O)(=O)N1CC2CCN(S(=O)(=O)c3ccc(C(Cc4ccccc4)C(=O)N4CCCC4)cc3)C2C1.
What is the InChIKey of 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?
The InChIKey is LQXMELUKHTZFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-2-36(32,33)29-19-23-14-17-30(26(23)20-29)37(34,35)24-12-10-22(11-13-24)25(18-21-8-4-3-5-9-21)27(31)28-15-6-7-16-28/h2-5,8-13,23,25-26H,1,6-7,14-20H2.
What are the key properties of 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?
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 has a molecular weight of 543.71 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146210622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).