2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C20H29N3O5S — CID 156612128

IUPAC2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(S(=O)(=O)N2CCCN(C(C)=O)C3CCCC3C(=O)NCC2)c1
InChIInChI=1S/C20H29N3O5S/c1-15(24)23-12-5-11-22(13-10-21-20(25)18-8-4-9-19(18)23)29(26,27)17-7-3-6-16(14-17)28-2/h3,6-7,14,18-19H,4-5,8-13H2,1-2H3,(H,21,25)
InChIKeyBSJBFZSREOJAMO-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.22
Rot. Bonds3

About 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612128) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612128
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCOc1cccc(S(=O)(=O)N2CCCN(C(C)=O)C3CCCC3C(=O)NCC2)c1
InChIInChI=1S/C20H29N3O5S/c1-15(24)23-12-5-11-22(13-10-21-20(25)18-8-4-9-19(18)23)29(26,27)17-7-3-6-16(14-17)28-2/h3,6-7,14,18-19H,4-5,8-13H2,1-2H3,(H,21,25)
InChIKeyBSJBFZSREOJAMO-UHFFFAOYSA-N
XLogP1.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612128) is 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is COc1cccc(S(=O)(=O)N2CCCN(C(C)=O)C3CCCC3C(=O)NCC2)c1.
What is the InChIKey of 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is BSJBFZSREOJAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-15(24)23-12-5-11-22(13-10-21-20(25)18-8-4-9-19(18)23)29(26,27)17-7-3-6-16(14-17)28-2/h3,6-7,14,18-19H,4-5,8-13H2,1-2H3,(H,21,25).
What are the key properties of 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 423.54 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-(3-methoxyphenyl)sulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).