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

C30H29Cl2N3O5S — CID 123818666

IUPACbutyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1ccc2ccc(NC(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H29Cl2N3O5S/c1-2-3-13-40-29(36)20-35(41(38,39)28-17-24(31)16-25(32)18-28)27-12-10-22-9-11-26(14-23(22)15-27)34-30(37)33-19-21-7-5-4-6-8-21/h4-12,14-18H,2-3,13,19-20H2,1H3,(H2,33,34,37)
InChIKeyAFQJTBBDIQGZBF-UHFFFAOYSA-N
MW614.55 g/mol
LogP7.01
Rot. Bonds11

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

butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 123818666) has the molecular formula C30H29Cl2N3O5S and a molecular weight of 614.55 g/mol. Its IUPAC name is butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID123818666
Molecular FormulaC30H29Cl2N3O5S
Molecular Weight614.55 g/mol
Exact Mass613.12
IUPAC Namebutyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CN(c1ccc2ccc(NC(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H29Cl2N3O5S/c1-2-3-13-40-29(36)20-35(41(38,39)28-17-24(31)16-25(32)18-28)27-12-10-22-9-11-26(14-23(22)15-27)34-30(37)33-19-21-7-5-4-6-8-21/h4-12,14-18H,2-3,13,19-20H2,1H3,(H2,33,34,37)
InChIKeyAFQJTBBDIQGZBF-UHFFFAOYSA-N
XLogP7.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 57.01
H-Bond Donors ≤ 52
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-cyanonaphthalen-2-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91477631
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(phenylcarbamoyl)indol-5-yl]amino]acetate
CID 90701568
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(2-phenylacetyl)indol-5-yl]amino]acetate
CID 91338273
butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyridin-3-ylmethylcarbamoyl)naphthalen-2-yl]amino]acetate
CID 90851206
tert-butyl 2-[[6-(benzylcarbamoyl)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58497002
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-[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-[(3,5-dichlorophenyl)sulfonyl-[3-(methylcarbamoyl)-1-benzothiophen-6-yl]amino]acetate
CID 91011559
butyl 2-[[5-[(3-carbamoylphenyl)methylcarbamoyl]naphthalen-1-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 91287521
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 123818666) is butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is CCCCOC(=O)CN(c1ccc2ccc(NC(=O)NCc3ccccc3)cc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is AFQJTBBDIQGZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5S/c1-2-3-13-40-29(36)20-35(41(38,39)28-17-24(31)16-25(32)18-28)27-12-10-22-9-11-26(14-23(22)15-27)34-30(37)33-19-21-7-5-4-6-8-21/h4-12,14-18H,2-3,13,19-20H2,1H3,(H2,33,34,37).
What are the key properties of butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate?
butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 614.55 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[7-(benzylcarbamoylamino)naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 123818666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).