N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C25H29N3O5S — CID 71461969

IUPACN-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1
InChIInChI=1S/C25H29N3O5S/c1-2-23(29)27-21-11-15-28(16-12-21)34(31,32)22-8-6-20(7-9-22)25(30)26-14-10-18-4-3-5-19-13-17-33-24(18)19/h2-9,21H,1,10-17H2,(H,26,30)(H,27,29)
InChIKeyRXJMEOXPHVITEA-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.05
Rot. Bonds8

About N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71461969) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71461969
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1
InChIInChI=1S/C25H29N3O5S/c1-2-23(29)27-21-11-15-28(16-12-21)34(31,32)22-8-6-20(7-9-22)25(30)26-14-10-18-4-3-5-19-13-17-33-24(18)19/h2-9,21H,1,10-17H2,(H,26,30)(H,27,29)
InChIKeyRXJMEOXPHVITEA-UHFFFAOYSA-N
XLogP2.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71461969) is N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3cccc4c3OCC4)cc2)CC1.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is RXJMEOXPHVITEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-2-23(29)27-21-11-15-28(16-12-21)34(31,32)22-8-6-20(7-9-22)25(30)26-14-10-18-4-3-5-19-13-17-33-24(18)19/h2-9,21H,1,10-17H2,(H,26,30)(H,27,29).
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 483.59 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71461969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).