1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone

C30H34ClN3O5S — CID 133071045

IUPAC1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
SMILESCOc1ccc(S(=O)(=O)CC(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C30H34ClN3O5S/c1-23(35)34-16-6-15-32(20-24-7-4-3-5-8-24)17-18-33(21-25-19-26(31)9-14-29(25)34)30(36)22-40(37,38)28-12-10-27(39-2)11-13-28/h3-5,7-14,19H,6,15-18,20-22H2,1-2H3
InChIKeyNLAQCJCGAJYHHV-UHFFFAOYSA-N
MW584.14 g/mol
LogP4.41
Rot. Bonds6

About 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone

1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone (PubChem CID 133071045) has the molecular formula C30H34ClN3O5S and a molecular weight of 584.14 g/mol. Its IUPAC name is 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
PubChem CID133071045
Molecular FormulaC30H34ClN3O5S
Molecular Weight584.14 g/mol
Exact Mass583.19
IUPAC Name1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
SMILESCOc1ccc(S(=O)(=O)CC(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C30H34ClN3O5S/c1-23(35)34-16-6-15-32(20-24-7-4-3-5-8-24)17-18-33(21-25-19-26(31)9-14-29(25)34)30(36)22-40(37,38)28-12-10-27(39-2)11-13-28/h3-5,7-14,19H,6,15-18,20-22H2,1-2H3
InChIKeyNLAQCJCGAJYHHV-UHFFFAOYSA-N
XLogP4.41
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.14
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone with MolForge

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Related Compounds

1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
CID 133073235
1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133072768
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133070083
1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074550
2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110063896
1-[6-benzyl-9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 110065640
2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992309
1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074604
(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
CID 133066100
1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 133070617
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 133072818
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
CID 110074823

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone?
The IUPAC name of 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone (CID 133071045) is 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone.
What is the SMILES notation for 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone?
The canonical SMILES for 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone is COc1ccc(S(=O)(=O)CC(=O)N2CCN(Cc3ccccc3)CCCN(C(C)=O)c3ccc(Cl)cc3C2)cc1.
What is the InChIKey of 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone?
The InChIKey is NLAQCJCGAJYHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O5S/c1-23(35)34-16-6-15-32(20-24-7-4-3-5-8-24)17-18-33(21-25-19-26(31)9-14-29(25)34)30(36)22-40(37,38)28-12-10-27(39-2)11-13-28/h3-5,7-14,19H,6,15-18,20-22H2,1-2H3.
What are the key properties of 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone?
1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone has a molecular weight of 584.14 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone is sourced from PubChem (CID 133071045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).