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

C26H31N3O6S — CID 89237797

IUPACN-[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
SMILESC=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(OC)cc4)cc3)CC2O1
InChIInChI=1S/C26H31N3O6S/c1-3-24(30)28-25-16-20-13-15-29(17-23(20)35-25)36(32,33)22-10-6-19(7-11-22)26(31)27-14-12-18-4-8-21(34-2)9-5-18/h3-11,20,23,25H,1,12-17H2,2H3,(H,27,31)(H,28,30)
InChIKeyZQRCVONIRQZFTA-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.10
Rot. Bonds9

About 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

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 (PubChem CID 89237797) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89237797
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC NameN-[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
SMILESC=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(OC)cc4)cc3)CC2O1
InChIInChI=1S/C26H31N3O6S/c1-3-24(30)28-25-16-20-13-15-29(17-23(20)35-25)36(32,33)22-10-6-19(7-11-22)26(31)27-14-12-18-4-8-21(34-2)9-5-18/h3-11,20,23,25H,1,12-17H2,2H3,(H,27,31)(H,28,30)
InChIKeyZQRCVONIRQZFTA-UHFFFAOYSA-N
XLogP2.10
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide
CID 89238291
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
N-[2-(4-methoxyphenyl)ethyl]-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238563
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-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237992
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449440
N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238738
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384
N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
CID 89238515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC1CC2CCN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc(OC)cc4)cc3)CC2O1.
What is the InChIKey of 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?
The InChIKey is ZQRCVONIRQZFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-3-24(30)28-25-16-20-13-15-29(17-23(20)35-25)36(32,33)22-10-6-19(7-11-22)26(31)27-14-12-18-4-8-21(34-2)9-5-18/h3-11,20,23,25H,1,12-17H2,2H3,(H,27,31)(H,28,30).
What are the key properties of 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?
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 has a molecular weight of 513.62 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89237797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).