N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

C24H27N3O5S — CID 89239229

IUPACN-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3)CC2O1
InChIInChI=1S/C24H27N3O5S/c1-3-22(28)25-23-13-19-15-27(16-21(19)32-23)33(30,31)20-11-9-18(10-12-20)24(29)26(2)14-17-7-5-4-6-8-17/h3-12,19,21,23H,1,13-16H2,2H3,(H,25,28)
InChIKeyTZPYDDDQUMVSJI-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.00
Rot. Bonds7

About N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (PubChem CID 89239229) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
PubChem CID89239229
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3)CC2O1
InChIInChI=1S/C24H27N3O5S/c1-3-22(28)25-23-13-19-15-27(16-21(19)32-23)33(30,31)20-11-9-18(10-12-20)24(29)26(2)14-17-7-5-4-6-8-17/h3-12,19,21,23H,1,13-16H2,2H3,(H,25,28)
InChIKeyTZPYDDDQUMVSJI-UHFFFAOYSA-N
XLogP2.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide with MolForge

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Related Compounds

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-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
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
N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]piperidine-1-carboxamide
CID 89237683
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
N-[2-(4-methoxyphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89237797
N-(naphthalen-1-ylmethyl)-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89238684
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
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The IUPAC name of 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) is N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.
What is the SMILES notation for N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The canonical SMILES for N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3)CC2O1.
What is the InChIKey of N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The InChIKey is TZPYDDDQUMVSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-3-22(28)25-23-13-19-15-27(16-21(19)32-23)33(30,31)20-11-9-18(10-12-20)24(29)26(2)14-17-7-5-4-6-8-17/h3-12,19,21,23H,1,13-16H2,2H3,(H,25,28).
What are the key properties of N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide has a molecular weight of 469.56 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89239229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).