N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide

C23H23N5O5S2 — CID 1135846

About N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide

N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide (PubChem CID 1135846) has the molecular formula C23H23N5O5S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
• PubChem CID: 1135846
• Molecular Formula: C23H23N5O5S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.11
• IUPAC Name: N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide
• SMILES: Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)nnc12)OCCO3
• InChI: InChI=1S/C23H23N5O5S2/c1-14-10-15-11-19-20(33-9-8-32-19)12-18(15)28-22(14)25-26-23(28)34-13-21(29)24-16-4-6-17(7-5-16)35(30,31)27(2)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,29)
• InChIKey: QIFDGYLPBWGEDS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide (CID 1135846) is N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide is Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)nnc12)OCCO3.

What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide?

The InChIKey is QIFDGYLPBWGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S2/c1-14-10-15-11-19-20(33-9-8-32-19)12-18(15)28-22(14)25-26-23(28)34-13-21(29)24-16-4-6-17(7-5-16)35(30,31)27(2)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,29).

What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide?

N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide has a molecular weight of 513.60 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylsulfamoyl)phenyl]-2-[(16-methyl-4,7-dioxa-11,13,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-12-yl)sulfanyl]acetamide is sourced from PubChem (CID 1135846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).