5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene

C21H19F2N3O4S — CID 118442163

IUPAC5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
SMILESCS(=O)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C21H19F2N3O4S/c1-31(27,28)12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26)
InChIKeyHZLSEZBRUMBDPL-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.87
Rot. Bonds2

About 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene

5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene (PubChem CID 118442163) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene.

Molecular Properties

Compound Name5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
PubChem CID118442163
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC Name5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
SMILESCS(=O)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2
InChIInChI=1S/C21H19F2N3O4S/c1-31(27,28)12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26)
InChIKeyHZLSEZBRUMBDPL-UHFFFAOYSA-N
XLogP3.87
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene with MolForge

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Related Compounds

(5,21-difluoro-8,11-dioxa-17,19,23-triazatetracyclo[16.3.1.112,16.02,7]tricosa-1(22),2(7),3,5,12,14,16(23),18,20-nonaen-14-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 118437198
(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl methanesulfonate
CID 118437223
N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 129029738
tert-butyl 2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]acetate
CID 118442351
N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylidene-methyl-oxo-λ6-sulfanyl]acetamide
CID 123601627
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl N-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129029702
(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane
CID 142438646
5,23-difluoro-16-(methylsulfinylmethyl)-13-oxa-19,21,25-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 129022752
(3,21-difluoro-14-methyl-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaen-10-yl)methyl-imino-methyl-oxo-λ6-sulfane;3,22-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,20-dioxa-5,7,26-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,21,23-nonaene;bis(3,21-difluoro-14-methyl-10-(methylsulfanylmethyl)-13,19-dioxa-5,7,25-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene)
CID 163730920
2-[[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamoyl]-2-methylbutanoic acid;5,22-difluoro-15-(methylsulfanylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene
CID 145289172
5,15,23-trifluoro-16-(methylsulfanylmethyl)-8-oxa-13,19,21,25-tetrazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaene
CID 129023409
N-[2-[2-[(5,22-difluoro-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaen-15-yl)methylsulfanyl]ethylamino]-2-oxoethyl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 129029696

Frequently Asked Questions

What is the IUPAC name of 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
The IUPAC name of 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene (CID 118442163) is 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene.
What is the SMILES notation for 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
The canonical SMILES for 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene is CS(=O)(=O)Cc1cc2nc(c1)OCCCOc1cc(F)ccc1-c1cc(ncc1F)N2.
What is the InChIKey of 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
The InChIKey is HZLSEZBRUMBDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-31(27,28)12-13-7-20-25-19-10-16(17(23)11-24-19)15-4-3-14(22)9-18(15)29-5-2-6-30-21(8-13)26-20/h3-4,7-11H,2,5-6,12H2,1H3,(H,24,25,26).
What are the key properties of 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene?
5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene has a molecular weight of 447.46 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-difluoro-15-(methylsulfonylmethyl)-8,12-dioxa-18,20,24-triazatetracyclo[17.3.1.113,17.02,7]tetracosa-1(23),2(7),3,5,13,15,17(24),19,21-nonaene is sourced from PubChem (CID 118442163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).