15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene

C22H20N6O4S — CID 178007056

IUPAC15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene
SMILESCn1ncc2c1OCCCOc1nn(S(C)(=O)=O)c3ccc(cc13)-c1n[nH]c3ccc-2cc13
InChIInChI=1S/C22H20N6O4S/c1-27-22-17(12-23-27)13-4-6-18-15(10-13)20(25-24-18)14-5-7-19-16(11-14)21(31-8-3-9-32-22)26-28(19)33(2,29)30/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25)
InChIKeyHZWFPYCHCXPNFI-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.95
Rot. Bonds1

About 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene

15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene (PubChem CID 178007056) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene.

Molecular Properties

Compound Name15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene
PubChem CID178007056
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene
SMILESCn1ncc2c1OCCCOc1nn(S(C)(=O)=O)c3ccc(cc13)-c1n[nH]c3ccc-2cc13
InChIInChI=1S/C22H20N6O4S/c1-27-22-17(12-23-27)13-4-6-18-15(10-13)20(25-24-18)14-5-7-19-16(11-14)21(31-8-3-9-32-22)26-28(19)33(2,29)30/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25)
InChIKeyHZWFPYCHCXPNFI-UHFFFAOYSA-N
XLogP2.95
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene?
The IUPAC name of 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene (CID 178007056) is 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene.
What is the SMILES notation for 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene?
The canonical SMILES for 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene is Cn1ncc2c1OCCCOc1nn(S(C)(=O)=O)c3ccc(cc13)-c1n[nH]c3ccc-2cc13.
What is the InChIKey of 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene?
The InChIKey is HZWFPYCHCXPNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-27-22-17(12-23-27)13-4-6-18-15(10-13)20(25-24-18)14-5-7-19-16(11-14)21(31-8-3-9-32-22)26-28(19)33(2,29)30/h4-7,10-12H,3,8-9H2,1-2H3,(H,24,25).
What are the key properties of 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene?
15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene has a molecular weight of 464.51 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene is sourced from PubChem (CID 178007056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).