benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid

C23H25N3O6S — CID 89236997

IUPACbenzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(N(Cc4ccccc4)C(=O)O)cc3)CC2O1
InChIInChI=1S/C23H25N3O6S/c1-2-21(27)24-22-12-17-14-25(15-20(17)32-22)33(30,31)19-10-8-18(9-11-19)26(23(28)29)13-16-6-4-3-5-7-16/h2-11,17,20,22H,1,12-15H2,(H,24,27)(H,28,29)
InChIKeyLOLVTQNKGHRVKT-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.41
Rot. Bonds7

About benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid

benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid (PubChem CID 89236997) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid
PubChem CID89236997
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Namebenzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(N(Cc4ccccc4)C(=O)O)cc3)CC2O1
InChIInChI=1S/C23H25N3O6S/c1-2-21(27)24-22-12-17-14-25(15-20(17)32-22)33(30,31)19-10-8-18(9-11-19)26(23(28)29)13-16-6-4-3-5-7-16/h2-11,17,20,22H,1,12-15H2,(H,24,27)(H,28,29)
InChIKeyLOLVTQNKGHRVKT-UHFFFAOYSA-N
XLogP2.41
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid 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
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
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-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]piperidine-1-carboxamide
CID 89237683
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-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238337
benzyl-[3-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]carbamic acid
CID 89236196
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
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
[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89239193
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 benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid?
The IUPAC name of 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) is benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid.
What is the SMILES notation for benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid?
The canonical SMILES for benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(N(Cc4ccccc4)C(=O)O)cc3)CC2O1.
What is the InChIKey of benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid?
The InChIKey is LOLVTQNKGHRVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-2-21(27)24-22-12-17-14-25(15-20(17)32-22)33(30,31)19-10-8-18(9-11-19)26(23(28)29)13-16-6-4-3-5-7-16/h2-11,17,20,22H,1,12-15H2,(H,24,27)(H,28,29).
What are the key properties of benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid?
benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid has a molecular weight of 471.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]carbamic acid is sourced from PubChem (CID 89236997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).