butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate

C29H27Cl2N3O5S — CID 90851206

IUPACbutyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(C(=O)NCc3cccnc3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H27Cl2N3O5S/c1-2-3-12-39-28(35)19-34(40(37,38)25-15-22(30)14-23(31)16-25)24-9-10-26-21(13-24)7-4-8-27(26)29(36)33-18-20-6-5-11-32-17-20/h4-11,13-17H,2-3,12,18-19H2,1H3,(H,33,36)
InChIKeyJDLSJJDOBBGVLL-UHFFFAOYSA-N
MW600.52 g/mol
LogP6.01
Rot. Bonds11

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate (PubChem CID 90851206) has the molecular formula C29H27Cl2N3O5S and a molecular weight of 600.52 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
PubChem CID90851206
Molecular FormulaC29H27Cl2N3O5S
Molecular Weight600.52 g/mol
Exact Mass599.10
IUPAC Namebutyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
SMILESCCCCOC(=O)CN(c1ccc2c(C(=O)NCc3cccnc3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H27Cl2N3O5S/c1-2-3-12-39-28(35)19-34(40(37,38)25-15-22(30)14-23(31)16-25)24-9-10-26-21(13-24)7-4-8-27(26)29(36)33-18-20-6-5-11-32-17-20/h4-11,13-17H,2-3,12,18-19H2,1H3,(H,33,36)
InChIKeyJDLSJJDOBBGVLL-UHFFFAOYSA-N
XLogP6.01
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
2-[(3,5-dichlorophenyl)sulfonyl-[5-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-2-yl]amino]acetic acid
CID 66992069
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-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
2-[[5-[(4-carbamimidoylphenyl)methylcarbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetic acid
CID 68972193
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]naphthalen-2-yl]amino]acetate
CID 123478897

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate?
The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate (CID 90851206) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate.
What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate?
The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2c(C(=O)NCc3cccnc3)cccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate?
The InChIKey is JDLSJJDOBBGVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O5S/c1-2-3-12-39-28(35)19-34(40(37,38)25-15-22(30)14-23(31)16-25)24-9-10-26-21(13-24)7-4-8-27(26)29(36)33-18-20-6-5-11-32-17-20/h4-11,13-17H,2-3,12,18-19H2,1H3,(H,33,36).
What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate?
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate has a molecular weight of 600.52 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 90851206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).