N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide

C23H26F2N2O3S — CID 169296714

IUPACN-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
SMILESCS(=O)(=O)NC1CCN2C(=O)C(F)(F)CCCc3c(cccc3-c3ccccc3)CC12
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-20-12-14-27-21(20)15-17-9-5-10-18(16-7-3-2-4-8-16)19(17)11-6-13-23(24,25)22(27)28/h2-5,7-10,20-21,26H,6,11-15H2,1H3
InChIKeyJFGVOZRYDVRPRM-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.39
Rot. Bonds3

About N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide

N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide (PubChem CID 169296714) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
PubChem CID169296714
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC NameN-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
SMILESCS(=O)(=O)NC1CCN2C(=O)C(F)(F)CCCc3c(cccc3-c3ccccc3)CC12
InChIInChI=1S/C23H26F2N2O3S/c1-31(29,30)26-20-12-14-27-21(20)15-17-9-5-10-18(16-7-3-2-4-8-16)19(17)11-6-13-23(24,25)22(27)28/h2-5,7-10,20-21,26H,6,11-15H2,1H3
InChIKeyJFGVOZRYDVRPRM-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
CID 169296637
N-(12-oxo-11-oxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)methanesulfonamide
CID 169296569
N-(10-methyl-11-oxo-10,12-diazatetracyclo[16.3.1.02,7.012,16]docosa-1(21),2,4,6,18(22),19-hexaen-15-yl)methanesulfonamide
CID 169296685
N-[(3R,4R)-8-oxo-16-phenyl-14-oxa-7-azatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-trien-4-yl]ethanesulfonamide
CID 169296664
N-(11-methyl-12-oxo-11,13-diazatetracyclo[18.3.1.02,7.013,18]tetracosa-1(23),2,4,6,20(24),21-hexaen-17-yl)methanesulfonamide
CID 169296749
N-(14-oxo-13,15-diazatetracyclo[20.3.1.02,7.015,20]hexacosa-1(25),2,4,6,22(26),23-hexaen-19-yl)methanesulfonamide
CID 169296610
N-(14-oxo-8-oxa-13,15-diazapentacyclo[19.3.1.02,7.010,13.015,19]pentacosa-1(24),2,4,6,21(25),22-hexaen-18-yl)methanesulfonamide
CID 170293109
N-[(17R,18R)-12-oxo-8-oxa-11,13-diazatetracyclo[18.3.1.02,7.013,18]tetracosa-1(23),2,4,6,20(24),21-hexaen-17-yl]methanesulfonamide
CID 169296628
methyl 2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460984
2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70850032
1-fluoro-N-[(16S)-6-fluoro-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2(7),3,5,19(23),20-hexaen-16-yl]cyclopropane-1-sulfonamide
CID 169173908
ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137461392

Frequently Asked Questions

What is the IUPAC name of N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
The IUPAC name of N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide (CID 169296714) is N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide.
What is the SMILES notation for N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
The canonical SMILES for N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide is CS(=O)(=O)NC1CCN2C(=O)C(F)(F)CCCc3c(cccc3-c3ccccc3)CC12.
What is the InChIKey of N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
The InChIKey is JFGVOZRYDVRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-31(29,30)26-20-12-14-27-21(20)15-17-9-5-10-18(16-7-3-2-4-8-16)19(17)11-6-13-23(24,25)22(27)28/h2-5,7-10,20-21,26H,6,11-15H2,1H3.
What are the key properties of N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide has a molecular weight of 448.54 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-difluoro-8-oxo-14-phenyl-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide is sourced from PubChem (CID 169296714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).