butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

C23H20Cl2N2O4S — CID 91477631

IUPACbutyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1ccc2ccc(C#N)cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4S/c1-2-3-8-31-23(28)15-27(32(29,30)22-12-19(24)11-20(25)13-22)21-7-6-17-5-4-16(14-26)9-18(17)10-21/h4-7,9-13H,2-3,8,15H2,1H3
InChIKeyGKWBGBIHXCKPNO-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.56
Rot. Bonds8

About butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 91477631) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID91477631
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Namebutyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1ccc2ccc(C#N)cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4S/c1-2-3-8-31-23(28)15-27(32(29,30)22-12-19(24)11-20(25)13-22)21-7-6-17-5-4-16(14-26)9-18(17)10-21/h4-7,9-13H,2-3,8,15H2,1H3
InChIKeyGKWBGBIHXCKPNO-UHFFFAOYSA-N
XLogP5.56
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
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-[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-[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
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-thiomorpholin-4-ylpyridazin-3-yl)indol-5-yl]amino]acetate
CID 90791541
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(6-phenylmethoxypyridazin-3-yl)indol-5-yl]amino]acetate
CID 91166753

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 91477631) is butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is CCCCOC(=O)CN(c1ccc2ccc(C#N)cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is GKWBGBIHXCKPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-2-3-8-31-23(28)15-27(32(29,30)22-12-19(24)11-20(25)13-22)21-7-6-17-5-4-16(14-26)9-18(17)10-21/h4-7,9-13H,2-3,8,15H2,1H3.
What are the key properties of butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 491.40 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 91477631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).