12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

C24H24ClNO5S — CID 118137892

IUPAC12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H24ClNO5S/c1-26-14-20-19-11-16(15-32(2,28)29)6-8-22(19)31-21-9-7-18(25)12-17(21)5-3-4-10-30-23(20)13-24(26)27/h6-9,11-14H,3-5,10,15H2,1-2H3
InChIKeyVQUNBKUXJFPQGY-UHFFFAOYSA-N
MW473.98 g/mol
LogP4.76
Rot. Bonds2

About 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one

12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (PubChem CID 118137892) has the molecular formula C24H24ClNO5S and a molecular weight of 473.98 g/mol. Its IUPAC name is 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.

Molecular Properties

Compound Name12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
PubChem CID118137892
Molecular FormulaC24H24ClNO5S
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Name12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
SMILESCn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H24ClNO5S/c1-26-14-20-19-11-16(15-32(2,28)29)6-8-22(19)31-21-9-7-18(25)12-17(21)5-3-4-10-30-23(20)13-24(26)27/h6-9,11-14H,3-5,10,15H2,1-2H3
InChIKeyVQUNBKUXJFPQGY-UHFFFAOYSA-N
XLogP4.76
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The IUPAC name of 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one (CID 118137892) is 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one.
What is the SMILES notation for 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The canonical SMILES for 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is Cn1cc2c(cc1=O)OCCCCc1cc(Cl)ccc1Oc1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
The InChIKey is VQUNBKUXJFPQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5S/c1-26-14-20-19-11-16(15-32(2,28)29)6-8-22(19)31-21-9-7-18(25)12-17(21)5-3-4-10-30-23(20)13-24(26)27/h6-9,11-14H,3-5,10,15H2,1-2H3.
What are the key properties of 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one?
12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one has a molecular weight of 473.98 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-23-methyl-4-(methylsulfonylmethyl)-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one is sourced from PubChem (CID 118137892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).