3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide

C28H37N3O5S — CID 89237067

IUPAC3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)CCC45CC6CC(CC(C6)C4)C5)cc3)CC2O1
InChIInChI=1S/C28H37N3O5S/c1-2-25(32)30-27-12-21-16-31(17-24(21)36-27)37(34,35)23-5-3-22(4-6-23)29-26(33)7-8-28-13-18-9-19(14-28)11-20(10-18)15-28/h2-6,18-21,24,27H,1,7-17H2,(H,29,33)(H,30,32)
InChIKeyRSOKJVNEEARCRY-UHFFFAOYSA-N
MW527.69 g/mol
LogP3.66
Rot. Bonds8

About 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide

3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide (PubChem CID 89237067) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide
PubChem CID89237067
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC Name3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)CCC45CC6CC(CC(C6)C4)C5)cc3)CC2O1
InChIInChI=1S/C28H37N3O5S/c1-2-25(32)30-27-12-21-16-31(17-24(21)36-27)37(34,35)23-5-3-22(4-6-23)29-26(33)7-8-28-13-18-9-19(14-28)11-20(10-18)15-28/h2-6,18-21,24,27H,1,7-17H2,(H,29,33)(H,30,32)
InChIKeyRSOKJVNEEARCRY-UHFFFAOYSA-N
XLogP3.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide with MolForge

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Related Compounds

3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide
CID 89237901
benzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid
CID 89238708
benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid
CID 89236997
N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89239229
N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide
CID 89237572
N-[2-(3,4-dimethylphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237855
4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 89236664
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236661
N-[6-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
CID 89236037
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89238145

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide?
The IUPAC name of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide (CID 89237067) is 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide?
The canonical SMILES for 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(NC(=O)CCC45CC6CC(CC(C6)C4)C5)cc3)CC2O1.
What is the InChIKey of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide?
The InChIKey is RSOKJVNEEARCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-2-25(32)30-27-12-21-16-31(17-24(21)36-27)37(34,35)23-5-3-22(4-6-23)29-26(33)7-8-28-13-18-9-19(14-28)11-20(10-18)15-28/h2-6,18-21,24,27H,1,7-17H2,(H,29,33)(H,30,32).
What are the key properties of 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide?
3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide has a molecular weight of 527.69 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 89237067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).