benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C23H25N3O5S — CID 52939048

IUPACbenzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CN(C(=O)OCc4ccccc4)CC3C2)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-22(27)24-20-8-10-21(11-9-20)32(29,30)26-14-18-12-25(13-19(18)15-26)23(28)31-16-17-6-4-3-5-7-17/h2-11,18-19H,1,12-16H2,(H,24,27)
InChIKeyMYULBZNAQWBTNR-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.70
Rot. Bonds6

About benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate

benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 52939048) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID52939048
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Namebenzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CN(C(=O)OCc4ccccc4)CC3C2)cc1
InChIInChI=1S/C23H25N3O5S/c1-2-22(27)24-20-8-10-21(11-9-20)32(29,30)26-14-18-12-25(13-19(18)15-26)23(28)31-16-17-6-4-3-5-7-17/h2-11,18-19H,1,12-16H2,(H,24,27)
InChIKeyMYULBZNAQWBTNR-UHFFFAOYSA-N
XLogP2.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 52939048) is benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CC3CN(C(=O)OCc4ccccc4)CC3C2)cc1.
What is the InChIKey of benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is MYULBZNAQWBTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-22(27)24-20-8-10-21(11-9-20)32(29,30)26-14-18-12-25(13-19(18)15-26)23(28)31-16-17-6-4-3-5-7-17/h2-11,18-19H,1,12-16H2,(H,24,27).
What are the key properties of benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 52939048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).