butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

C26H22Cl3N3O4S — CID 123968515

IUPACbutyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1cccc2c(-c3ccnc(Cl)n3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl3N3O4S/c1-2-3-12-36-25(33)16-32(37(34,35)19-14-17(27)13-18(28)15-19)24-9-5-6-20-21(7-4-8-22(20)24)23-10-11-30-26(29)31-23/h4-11,13-15H,2-3,12,16H2,1H3
InChIKeyKDKJFIKMMWDKEP-UHFFFAOYSA-N
MW578.91 g/mol
LogP6.80
Rot. Bonds9

About butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate

butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 123968515) has the molecular formula C26H22Cl3N3O4S and a molecular weight of 578.91 g/mol. Its IUPAC name is butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID123968515
Molecular FormulaC26H22Cl3N3O4S
Molecular Weight578.91 g/mol
Exact Mass577.04
IUPAC Namebutyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1cccc2c(-c3ccnc(Cl)n3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl3N3O4S/c1-2-3-12-36-25(33)16-32(37(34,35)19-14-17(27)13-18(28)15-19)24-9-5-6-20-21(7-4-8-22(20)24)23-10-11-30-26(29)31-23/h4-11,13-15H,2-3,12,16H2,1H3
InChIKeyKDKJFIKMMWDKEP-UHFFFAOYSA-N
XLogP6.80
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[2-(5-methyl-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]amino]acetate
CID 91561836
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[(Z)-N'-hydroxycarbamimidoyl]naphthalen-2-yl]amino]acetate
CID 140570306
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
butyl 2-[[5-(5-benzyl-1,2,4-oxadiazol-3-yl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 90700402
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
CID 91410290
butyl 2-[(7-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
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-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 123818666
2-[[5-[(4-chloropyridine-2-carbonyl)amino]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]hexanoic acid
CID 66991299
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-methoxynaphthalen-1-yl)amino]acetate
CID 58496836

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 123968515) is butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CCCCOC(=O)CN(c1cccc2c(-c3ccnc(Cl)n3)cccc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is KDKJFIKMMWDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O4S/c1-2-3-12-36-25(33)16-32(37(34,35)19-14-17(27)13-18(28)15-19)24-9-5-6-20-21(7-4-8-22(20)24)23-10-11-30-26(29)31-23/h4-11,13-15H,2-3,12,16H2,1H3.
What are the key properties of butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 578.91 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(2-chloropyrimidin-4-yl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 123968515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).