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

C24H27N3O6S — CID 89238708

IUPACbenzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(CN(Cc4ccccc4)C(=O)O)cc3)CC2O1
InChIInChI=1S/C24H27N3O6S/c1-2-22(28)25-23-12-19-15-27(16-21(19)33-23)34(31,32)20-10-8-18(9-11-20)14-26(24(29)30)13-17-6-4-3-5-7-17/h2-11,19,21,23H,1,12-16H2,(H,25,28)(H,29,30)
InChIKeySQKHUFNRAFZBRO-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.40
Rot. Bonds8

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

benzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid (PubChem CID 89238708) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 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]methyl]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]methyl]carbamic acid
PubChem CID89238708
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Namebenzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(CN(Cc4ccccc4)C(=O)O)cc3)CC2O1
InChIInChI=1S/C24H27N3O6S/c1-2-22(28)25-23-12-19-15-27(16-21(19)33-23)34(31,32)20-10-8-18(9-11-20)14-26(24(29)30)13-17-6-4-3-5-7-17/h2-11,19,21,23H,1,12-16H2,(H,25,28)(H,29,30)
InChIKeySQKHUFNRAFZBRO-UHFFFAOYSA-N
XLogP2.40
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.40
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]methyl]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]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
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-(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
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-[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-[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
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-[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-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89239193

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]methyl]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]methyl]carbamic acid (CID 89238708) is benzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]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]methyl]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]methyl]carbamic acid is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(CN(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]methyl]carbamic acid?
The InChIKey is SQKHUFNRAFZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-2-22(28)25-23-12-19-15-27(16-21(19)33-23)34(31,32)20-10-8-18(9-11-20)14-26(24(29)30)13-17-6-4-3-5-7-17/h2-11,19,21,23H,1,12-16H2,(H,25,28)(H,29,30).
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]methyl]carbamic acid?
benzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid has a molecular weight of 485.56 g/mol, XLogP of 2.40, 8 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]methyl]carbamic acid is sourced from PubChem (CID 89238708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).