1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

C21H28F2N2O5S — CID 167117543

IUPAC1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
SMILESO=C1COc2ccccc2C2CCC(CC2)OC[C@H]2C(NS(=O)(=O)C(F)F)CCCN12
InChIInChI=1S/C21H28F2N2O5S/c22-21(23)31(27,28)24-17-5-3-11-25-18(17)12-29-15-9-7-14(8-10-15)16-4-1-2-6-19(16)30-13-20(25)26/h1-2,4,6,14-15,17-18,21,24H,3,5,7-13H2/t14?,15?,17?,18-/m0/s1
InChIKeyQAURZPKJYPLCGF-CSQARDAQSA-N
MW458.53 g/mol
LogP2.62
Rot. Bonds3

About 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide

1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide (PubChem CID 167117543) has the molecular formula C21H28F2N2O5S and a molecular weight of 458.53 g/mol. Its IUPAC name is 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
PubChem CID167117543
Molecular FormulaC21H28F2N2O5S
Molecular Weight458.53 g/mol
Exact Mass458.17
IUPAC Name1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
SMILESO=C1COc2ccccc2C2CCC(CC2)OC[C@H]2C(NS(=O)(=O)C(F)F)CCCN12
InChIInChI=1S/C21H28F2N2O5S/c22-21(23)31(27,28)24-17-5-3-11-25-18(17)12-29-15-9-7-14(8-10-15)16-4-1-2-6-19(16)30-13-20(25)26/h1-2,4,6,14-15,17-18,21,24H,3,5,7-13H2/t14?,15?,17?,18-/m0/s1
InChIKeyQAURZPKJYPLCGF-CSQARDAQSA-N
XLogP2.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide with MolForge

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Related Compounds

(2R)-1,1,1-trifluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide
CID 164799281
(2S)-1,1,1-trifluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]propane-2-sulfonamide
CID 167117757
(2R)-N-(10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl)butane-2-sulfonamide
CID 167117691
1-fluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799240
1-cyclobutyl-N-[(15S)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799309
(3R)-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxolane-3-sulfonamide
CID 167145888
(15S,16R)-15-(2-fluoroanilino)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-10-one
CID 171646547
N-[(15S,16R)-5-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
CID 167145840
2-[[(15S,16R)-15-(fluoromethylsulfonylamino)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-9-yl]methyl-methylamino]-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
CID 167145847
2-methoxy-N-[(15S)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]acetamide
CID 171437807
N-[(15S)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxane-2-carboxamide
CID 171437794
3-[[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]amino]pyridazine-4-carbonitrile
CID 171646541

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide (CID 167117543) is 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide is O=C1COc2ccccc2C2CCC(CC2)OC[C@H]2C(NS(=O)(=O)C(F)F)CCCN12.
What is the InChIKey of 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
The InChIKey is QAURZPKJYPLCGF-CSQARDAQSA-N. The full InChI is InChI=1S/C21H28F2N2O5S/c22-21(23)31(27,28)24-17-5-3-11-25-18(17)12-29-15-9-7-14(8-10-15)16-4-1-2-6-19(16)30-13-20(25)26/h1-2,4,6,14-15,17-18,21,24H,3,5,7-13H2/t14?,15?,17?,18-/m0/s1.
What are the key properties of 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide?
1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide has a molecular weight of 458.53 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[(16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 167117543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).