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

C25H32N2O4S — CID 169296664

IUPACN-[(3R,4R)-8-oxo-16-phenyl-14-oxa-7-azatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-trien-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN2C(=O)CCCCCOc3c(cccc3-c3ccccc3)C[C@H]12
InChIInChI=1S/C25H32N2O4S/c1-2-32(29,30)26-22-15-16-27-23(22)18-20-12-9-13-21(19-10-5-3-6-11-19)25(20)31-17-8-4-7-14-24(27)28/h3,5-6,9-13,22-23,26H,2,4,7-8,14-18H2,1H3/t22-,23-/m1/s1
InChIKeyNTKKQQKTVVSXNM-DHIUTWEWSA-N
MW456.61 g/mol
LogP3.76
Rot. Bonds4

About 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

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 (PubChem CID 169296664) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,4R)-8-oxo-16-phenyl-14-oxa-7-azatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-trien-4-yl]ethanesulfonamide
PubChem CID169296664
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-[(3R,4R)-8-oxo-16-phenyl-14-oxa-7-azatricyclo[13.4.0.03,7]nonadeca-1(15),16,18-trien-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN2C(=O)CCCCCOc3c(cccc3-c3ccccc3)C[C@H]12
InChIInChI=1S/C25H32N2O4S/c1-2-32(29,30)26-22-15-16-27-23(22)18-20-12-9-13-21(19-10-5-3-6-11-19)25(20)31-17-8-4-7-14-24(27)28/h3,5-6,9-13,22-23,26H,2,4,7-8,14-18H2,1H3/t22-,23-/m1/s1
InChIKeyNTKKQQKTVVSXNM-DHIUTWEWSA-N
XLogP3.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-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-(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-[(16S,17S)-6,23-difluoro-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]-4-fluorobutane-1-sulfonamide
CID 169173830
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
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
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
ethane;7-phenyl-2,3-dihydro-1-benzofuran;propane
CID 143222384
N-[(16S,17S)-21,23-difluoro-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]-1-fluoromethanesulfonamide
CID 169296653
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
1,1-difluoro-N-[(16S,17S)-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 170199531
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)ethanesulfonamide
CID 63903096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)N[C@@H]1CCN2C(=O)CCCCCOc3c(cccc3-c3ccccc3)C[C@H]12.
What is the InChIKey of 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?
The InChIKey is NTKKQQKTVVSXNM-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-2-32(29,30)26-22-15-16-27-23(22)18-20-12-9-13-21(19-10-5-3-6-11-19)25(20)31-17-8-4-7-14-24(27)28/h3,5-6,9-13,22-23,26H,2,4,7-8,14-18H2,1H3/t22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.61 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169296664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).