(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide

C21H26F2N2O5S — CID 156747280

IUPAC(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C1\CCCN2C(=O)C(F)(F)Oc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C21H26F2N2O5S/c1-31(27,28)24-17-6-4-12-25-18(17)13-29-15-10-8-14(9-11-15)16-5-2-3-7-19(16)30-21(22,23)20(25)26/h2-3,5,7,14-15,18H,4,6,8-13H2,1H3/b24-17+/t14?,15?,18-/m0/s1
InChIKeyHFZZLJZVFVAOON-XOYFBRJLSA-N
MW456.51 g/mol
LogP3.11
Rot. Bonds1

About (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide

(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide (PubChem CID 156747280) has the molecular formula C21H26F2N2O5S and a molecular weight of 456.51 g/mol. Its IUPAC name is (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
PubChem CID156747280
Molecular FormulaC21H26F2N2O5S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Name(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
SMILESCS(=O)(=O)/N=C1\CCCN2C(=O)C(F)(F)Oc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C21H26F2N2O5S/c1-31(27,28)24-17-6-4-12-25-18(17)13-29-15-10-8-14(9-11-15)16-5-2-3-7-19(16)30-21(22,23)20(25)26/h2-3,5,7,14-15,18H,4,6,8-13H2,1H3/b24-17+/t14?,15?,18-/m0/s1
InChIKeyHFZZLJZVFVAOON-XOYFBRJLSA-N
XLogP3.11
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide (CID 156747280) is (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide is CS(=O)(=O)/N=C1\CCCN2C(=O)C(F)(F)Oc3ccccc3C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
The InChIKey is HFZZLJZVFVAOON-XOYFBRJLSA-N. The full InChI is InChI=1S/C21H26F2N2O5S/c1-31(27,28)24-17-6-4-12-25-18(17)13-29-15-10-8-14(9-11-15)16-5-2-3-7-19(16)30-21(22,23)20(25)26/h2-3,5,7,14-15,18H,4,6,8-13H2,1H3/b24-17+/t14?,15?,18-/m0/s1.
What are the key properties of (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide has a molecular weight of 456.51 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide is sourced from PubChem (CID 156747280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).