3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide

C20H26FN3O5S — CID 134543766

IUPAC3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide
SMILESO=C1CCN(C/C=C/CCCNS(=O)(=O)c2ccc(F)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C20H26FN3O5S/c21-17-8-7-16(13-18(17)29-14-15-5-6-15)30(27,28)22-10-3-1-2-4-11-24-12-9-19(25)23-20(24)26/h2,4,7-8,13,15,22H,1,3,5-6,9-12,14H2,(H,23,25,26)/b4-2+
InChIKeyRVRUQSVQQXZKLR-DUXPYHPUSA-N
MW439.51 g/mol
LogP2.17
Rot. Bonds11

About 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide

3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide (PubChem CID 134543766) has the molecular formula C20H26FN3O5S and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide
PubChem CID134543766
Molecular FormulaC20H26FN3O5S
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide
SMILESO=C1CCN(C/C=C/CCCNS(=O)(=O)c2ccc(F)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C20H26FN3O5S/c21-17-8-7-16(13-18(17)29-14-15-5-6-15)30(27,28)22-10-3-1-2-4-11-24-12-9-19(25)23-20(24)26/h2,4,7-8,13,15,22H,1,3,5-6,9-12,14H2,(H,23,25,26)/b4-2+
InChIKeyRVRUQSVQQXZKLR-DUXPYHPUSA-N
XLogP2.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide (CID 134543766) is 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide is O=C1CCN(C/C=C/CCCNS(=O)(=O)c2ccc(F)c(OCC3CC3)c2)C(=O)N1.
What is the InChIKey of 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide?
The InChIKey is RVRUQSVQQXZKLR-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H26FN3O5S/c21-17-8-7-16(13-18(17)29-14-15-5-6-15)30(27,28)22-10-3-1-2-4-11-24-12-9-19(25)23-20(24)26/h2,4,7-8,13,15,22H,1,3,5-6,9-12,14H2,(H,23,25,26)/b4-2+.
What are the key properties of 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide?
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxo-1,3-diazinan-1-yl)hex-4-enyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134543766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).