butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate

C25H25Cl2N3O6S — CID 91590037

IUPACbutyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1cc2c3c(N(C)C)c(n(C)c3c1)C(=O)C2=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O6S/c1-5-6-7-36-20(31)13-30(37(34,35)17-9-14(26)8-15(27)10-17)16-11-18-21-19(12-16)29(4)23(22(21)28(2)3)25(33)24(18)32/h8-12H,5-7,13H2,1-4H3
InChIKeyPHJDSFKLHUDNDM-UHFFFAOYSA-N
MW566.46 g/mol
LogP4.47
Rot. Bonds9

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate (PubChem CID 91590037) has the molecular formula C25H25Cl2N3O6S and a molecular weight of 566.46 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate
PubChem CID91590037
Molecular FormulaC25H25Cl2N3O6S
Molecular Weight566.46 g/mol
Exact Mass565.08
IUPAC Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1cc2c3c(N(C)C)c(n(C)c3c1)C(=O)C2=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O6S/c1-5-6-7-36-20(31)13-30(37(34,35)17-9-14(26)8-15(27)10-17)16-11-18-21-19(12-16)29(4)23(22(21)28(2)3)25(33)24(18)32/h8-12H,5-7,13H2,1-4H3
InChIKeyPHJDSFKLHUDNDM-UHFFFAOYSA-N
XLogP4.47
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate with MolForge

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Related Compounds

butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate
CID 90791541
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
CID 90701568
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate
CID 91166753
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
butyl 2-[(2,6-dichloro-4-pyridinyl)sulfonyl-(9-ethylcarbazol-3-yl)amino]acetate
CID 90994936
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
CID 91410290
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
CID 91561836
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate?
The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate (CID 91590037) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate is CCCCOC(=O)CN(c1cc2c3c(N(C)C)c(n(C)c3c1)C(=O)C2=O)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate?
The InChIKey is PHJDSFKLHUDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6S/c1-5-6-7-36-20(31)13-30(37(34,35)17-9-14(26)8-15(27)10-17)16-11-18-21-19(12-16)29(4)23(22(21)28(2)3)25(33)24(18)32/h8-12H,5-7,13H2,1-4H3.
What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate?
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate has a molecular weight of 566.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[10-(dimethylamino)-11-methyl-2,3-dioxo-11-azatricyclo[6.2.1.04,9]undeca-1(10),4(9),5,7-tetraen-6-yl]amino]acetate is sourced from PubChem (CID 91590037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).