N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide

C27H32N2O5S — CID 55678419

IUPACN-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CC3(CCCC3)c3cc4c(cc3C2C)OCCO4)cc1
InChIInChI=1S/C27H32N2O5S/c1-3-28-35(31,32)21-9-6-20(7-10-21)8-11-26(30)29-18-27(12-4-5-13-27)23-17-25-24(33-14-15-34-25)16-22(23)19(29)2/h6-11,16-17,19,28H,3-5,12-15,18H2,1-2H3/b11-8+
InChIKeyCTYURZKZDOQWNN-DHZHZOJOSA-N
MW496.63 g/mol
LogP4.18
Rot. Bonds5

About N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide

N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 55678419) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide
PubChem CID55678419
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC NameN-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CC3(CCCC3)c3cc4c(cc3C2C)OCCO4)cc1
InChIInChI=1S/C27H32N2O5S/c1-3-28-35(31,32)21-9-6-20(7-10-21)8-11-26(30)29-18-27(12-4-5-13-27)23-17-25-24(33-14-15-34-25)16-22(23)19(29)2/h6-11,16-17,19,28H,3-5,12-15,18H2,1-2H3/b11-8+
InChIKeyCTYURZKZDOQWNN-DHZHZOJOSA-N
XLogP4.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The IUPAC name of N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide (CID 55678419) is N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)N2CC3(CCCC3)c3cc4c(cc3C2C)OCCO4)cc1.
What is the InChIKey of N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
The InChIKey is CTYURZKZDOQWNN-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-3-28-35(31,32)21-9-6-20(7-10-21)8-11-26(30)29-18-27(12-4-5-13-27)23-17-25-24(33-14-15-34-25)16-22(23)19(29)2/h6-11,16-17,19,28H,3-5,12-15,18H2,1-2H3/b11-8+.
What are the key properties of N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide?
N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 496.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(E)-3-(6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-yl)-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 55678419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).