butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate

C23H23Cl2N3O5S — CID 140570306

IUPACbutyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(/C(N)=N/O)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H23Cl2N3O5S/c1-2-3-9-33-22(29)14-28(34(31,32)19-12-16(24)11-17(25)13-19)18-7-8-20-15(10-18)5-4-6-21(20)23(26)27-30/h4-8,10-13,30H,2-3,9,14H2,1H3,(H2,26,27)
InChIKeyRUMZBFGKAYKBPG-UHFFFAOYSA-N
MW524.43 g/mol
LogP4.78
Rot. Bonds9

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate (PubChem CID 140570306) has the molecular formula C23H23Cl2N3O5S and a molecular weight of 524.43 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
PubChem CID140570306
Molecular FormulaC23H23Cl2N3O5S
Molecular Weight524.43 g/mol
Exact Mass523.07
IUPAC Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(/C(N)=N/O)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H23Cl2N3O5S/c1-2-3-9-33-22(29)14-28(34(31,32)19-12-16(24)11-17(25)13-19)18-7-8-20-15(10-18)5-4-6-21(20)23(26)27-30/h4-8,10-13,30H,2-3,9,14H2,1H3,(H2,26,27)
InChIKeyRUMZBFGKAYKBPG-UHFFFAOYSA-N
XLogP4.78
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate
CID 123478897
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-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
tert-butyl 2-[(5-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496937

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate?
The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate (CID 140570306) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(/C(N)=N/O)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate?
The InChIKey is RUMZBFGKAYKBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5S/c1-2-3-9-33-22(29)14-28(34(31,32)19-12-16(24)11-17(25)13-19)18-7-8-20-15(10-18)5-4-6-21(20)23(26)27-30/h4-8,10-13,30H,2-3,9,14H2,1H3,(H2,26,27).
What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate?
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate has a molecular weight of 524.43 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 140570306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).