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

C22H27N3O4S — CID 169296628

IUPACN-[(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
SMILESCS(=O)(=O)N[C@@H]1CCCN2C(=O)NCCOc3ccccc3-c3cccc(c3)C[C@H]12
InChIInChI=1S/C22H27N3O4S/c1-30(27,28)24-19-9-5-12-25-20(19)15-16-6-4-7-17(14-16)18-8-2-3-10-21(18)29-13-11-23-22(25)26/h2-4,6-8,10,14,19-20,24H,5,9,11-13,15H2,1H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyBRVJVUWRKZNUJL-WOJBJXKFSA-N
MW429.54 g/mol
LogP2.38
Rot. Bonds2

About 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

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 (PubChem CID 169296628) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169296628
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[(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
SMILESCS(=O)(=O)N[C@@H]1CCCN2C(=O)NCCOc3ccccc3-c3cccc(c3)C[C@H]12
InChIInChI=1S/C22H27N3O4S/c1-30(27,28)24-19-9-5-12-25-20(19)15-16-6-4-7-17(14-16)18-8-2-3-10-21(18)29-13-11-23-22(25)26/h2-4,6-8,10,14,19-20,24H,5,9,11-13,15H2,1H3,(H,23,26)/t19-,20-/m1/s1
InChIKeyBRVJVUWRKZNUJL-WOJBJXKFSA-N
XLogP2.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1,1-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-(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-(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-(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-(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-(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
1-fluoro-N-[(16S,17S)-4-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]methanesulfonamide
CID 169296514
N-(15,15-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)-1,1-difluoromethanesulfonamide
CID 170199859
1-fluoro-N-[(15S,16R,17S)-15-fluoro-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]cyclopropane-1-sulfonamide
CID 176836328
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-fluoro-N-[(16S,17S)-22-fluoro-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 169296596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)N[C@@H]1CCCN2C(=O)NCCOc3ccccc3-c3cccc(c3)C[C@H]12.
What is the InChIKey of 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?
The InChIKey is BRVJVUWRKZNUJL-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-30(27,28)24-19-9-5-12-25-20(19)15-16-6-4-7-17(14-16)18-8-2-3-10-21(18)29-13-11-23-22(25)26/h2-4,6-8,10,14,19-20,24H,5,9,11-13,15H2,1H3,(H,23,26)/t19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 429.54 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169296628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).