N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide

C21H24N2O5S — CID 169296637

IUPACN-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
SMILESCS(=O)(=O)NC1CCN2C(=O)OCCOc3c(cccc3-c3ccccc3)CC12
InChIInChI=1S/C21H24N2O5S/c1-29(25,26)22-18-10-11-23-19(18)14-16-8-5-9-17(15-6-3-2-4-7-15)20(16)27-12-13-28-21(23)24/h2-9,18-19,22H,10-14H2,1H3
InChIKeyKMBHNCKMKCDLPX-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.42
Rot. Bonds3

About N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide

N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide (PubChem CID 169296637) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
PubChem CID169296637
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide
SMILESCS(=O)(=O)NC1CCN2C(=O)OCCOc3c(cccc3-c3ccccc3)CC12
InChIInChI=1S/C21H24N2O5S/c1-29(25,26)22-18-10-11-23-19(18)14-16-8-5-9-17(15-6-3-2-4-7-15)20(16)27-12-13-28-21(23)24/h2-9,18-19,22H,10-14H2,1H3
InChIKeyKMBHNCKMKCDLPX-UHFFFAOYSA-N
XLogP2.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(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-(12-oxo-8,11-dioxa-13-azatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)ethanesulfonamide
CID 169296528
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
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-(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
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
1-fluoro-N-(23-fluoro-11-methyl-12-oxo-8-oxa-11,13-diazatetracyclo[17.3.1.02,7.013,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl)methanesulfonamide
CID 170199965
1,1-difluoro-N-[(16S,17S)-23-fluoro-6-methyl-11-oxo-8-oxa-12-azatetracyclo[17.3.1.02,7.012,17]tricosa-1(22),2,4,6,19(23),20-hexaen-16-yl]methanesulfonamide
CID 169174016
ethane;7-phenyl-2,3-dihydro-1-benzofuran;propane
CID 143222384

Frequently Asked Questions

What is the IUPAC name of N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
The IUPAC name of 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) is N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide.
What is the SMILES notation for N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
The canonical SMILES for N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide is CS(=O)(=O)NC1CCN2C(=O)OCCOc3c(cccc3-c3ccccc3)CC12.
What is the InChIKey of N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
The InChIKey is KMBHNCKMKCDLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-29(25,26)22-18-10-11-23-19(18)14-16-8-5-9-17(15-6-3-2-4-7-15)20(16)27-12-13-28-21(23)24/h2-9,18-19,22H,10-14H2,1H3.
What are the key properties of N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide?
N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-oxo-14-phenyl-9,12-dioxa-7-azatricyclo[11.4.0.03,7]heptadeca-1(13),14,16-trien-4-yl)methanesulfonamide is sourced from PubChem (CID 169296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).