18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene

C20H21NO6S — CID 46918940

IUPAC18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
SMILESCOc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(S(C)(=O)=O)CC2)OCO4
InChIInChI=1S/C20H21NO6S/c1-24-17-7-11-4-5-21(28(3,22)23)14-6-12-8-15-16(27-10-26-15)9-13(12)19(18(11)14)20(17)25-2/h7-9,14H,4-6,10H2,1-3H3
InChIKeyQNHBDNRZLCNOBA-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.51
Rot. Bonds3

About 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene

18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene (PubChem CID 46918940) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene.

Molecular Properties

Compound Name18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
PubChem CID46918940
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
SMILESCOc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(S(C)(=O)=O)CC2)OCO4
InChIInChI=1S/C20H21NO6S/c1-24-17-7-11-4-5-21(28(3,22)23)14-6-12-8-15-16(27-10-26-15)9-13(12)19(18(11)14)20(17)25-2/h7-9,14H,4-6,10H2,1-3H3
InChIKeyQNHBDNRZLCNOBA-UHFFFAOYSA-N
XLogP2.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
The IUPAC name of 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene (CID 46918940) is 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene.
What is the SMILES notation for 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
The canonical SMILES for 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene is COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(S(C)(=O)=O)CC2)OCO4.
What is the InChIKey of 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
The InChIKey is QNHBDNRZLCNOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-24-17-7-11-4-5-21(28(3,22)23)14-6-12-8-15-16(27-10-26-15)9-13(12)19(18(11)14)20(17)25-2/h7-9,14H,4-6,10H2,1-3H3.
What are the key properties of 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene?
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene has a molecular weight of 403.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene is sourced from PubChem (CID 46918940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).