N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide

C28H26N6O2S — CID 155560443

IUPACN-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide
SMILES[H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c4c(c5ccccc53)CCn3nccc3-4)nc2)cc1
InChIInChI=1S/C28H26N6O2S/c1-37(29,36)22-10-7-19(8-11-22)20-6-9-21(30-16-20)17-31-27(35)18-33-25-5-3-2-4-23(25)24-13-15-34-26(28(24)33)12-14-32-34/h2-12,14,16,29H,13,15,17-18H2,1H3,(H,31,35)
InChIKeyORZXBTBTENFZBF-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.47
Rot. Bonds6

About N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide

N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide (PubChem CID 155560443) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide.

Molecular Properties

Compound NameN-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide
PubChem CID155560443
Molecular FormulaC28H26N6O2S
Molecular Weight510.62 g/mol
Exact Mass510.18
IUPAC NameN-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide
SMILES[H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c4c(c5ccccc53)CCn3nccc3-4)nc2)cc1
InChIInChI=1S/C28H26N6O2S/c1-37(29,36)22-10-7-19(8-11-22)20-6-9-21(30-16-20)17-31-27(35)18-33-25-5-3-2-4-23(25)24-13-15-34-26(28(24)33)12-14-32-34/h2-12,14,16,29H,13,15,17-18H2,1H3,(H,31,35)
InChIKeyORZXBTBTENFZBF-UHFFFAOYSA-N
XLogP4.47
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide?
The IUPAC name of N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide (CID 155560443) is N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide.
What is the SMILES notation for N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide?
The canonical SMILES for N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide is [H]N=S(C)(=O)c1ccc(-c2ccc(CNC(=O)Cn3c4c(c5ccccc53)CCn3nccc3-4)nc2)cc1.
What is the InChIKey of N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide?
The InChIKey is ORZXBTBTENFZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-37(29,36)22-10-7-19(8-11-22)20-6-9-21(30-16-20)17-31-27(35)18-33-25-5-3-2-4-23(25)24-13-15-34-26(28(24)33)12-14-32-34/h2-12,14,16,29H,13,15,17-18H2,1H3,(H,31,35).
What are the key properties of N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide?
N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide has a molecular weight of 510.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide is sourced from PubChem (CID 155560443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).