tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate

C29H26Cl2N2O3S — CID 143878808

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)Nc3ccccc3)cccc12
InChIInChI=1S/C29H26Cl2N2O3S/c1-29(2,3)36-27(34)18-33(37-22-16-19(30)15-20(31)17-22)26-14-8-11-23-24(26)12-7-13-25(23)28(35)32-21-9-5-4-6-10-21/h4-17H,18H2,1-3H3,(H,32,35)
InChIKeyJCFDSJJQBIGXEO-UHFFFAOYSA-N
MW553.51 g/mol
LogP8.25
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate (PubChem CID 143878808) has the molecular formula C29H26Cl2N2O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
PubChem CID143878808
Molecular FormulaC29H26Cl2N2O3S
Molecular Weight553.51 g/mol
Exact Mass552.10
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)Nc3ccccc3)cccc12
InChIInChI=1S/C29H26Cl2N2O3S/c1-29(2,3)36-27(34)18-33(37-22-16-19(30)15-20(31)17-22)26-14-8-11-23-24(26)12-7-13-25(23)28(35)32-21-9-5-4-6-10-21/h4-17H,18H2,1-3H3,(H,32,35)
InChIKeyJCFDSJJQBIGXEO-UHFFFAOYSA-N
XLogP8.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetic acid
CID 143878936
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878847
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-[[2-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]naphthalen-1-yl]amino]acetate
CID 143878814
2-[[5-(benzylcarbamoyl)naphthalen-1-yl]-(3,5-dichlorophenyl)sulfanylamino]acetic acid
CID 143878796
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(2-morpholin-4-ylpyrimidin-5-yl)naphthalen-1-yl]amino]acetate
CID 143878778
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-(7-methyl-1H-indol-5-yl)amino]acetate
CID 89080219
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-[3-(4-methoxyphenyl)propanoyl]naphthalen-1-yl]amino]acetate
CID 58496834
5-chloro-N-(3,5-dichlorophenyl)naphthalene-1-carboxamide
CID 17102050
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(3-pyridin-3-ylpropanoyl)naphthalen-1-yl]amino]acetate
CID 58497016
4-acetyl-N-phenylnaphthalene-1-carboxamide
CID 70204412
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(5-propanoylnaphthalen-2-yl)amino]acetate
CID 58496882
tert-butyl 2-[[5-[benzyl(methyl)carbamoyl]naphthalen-2-yl]-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 58496919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate (CID 143878808) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate is CC(C)(C)OC(=O)CN(Sc1cc(Cl)cc(Cl)c1)c1cccc2c(C(=O)Nc3ccccc3)cccc12.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate?
The InChIKey is JCFDSJJQBIGXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O3S/c1-29(2,3)36-27(34)18-33(37-22-16-19(30)15-20(31)17-22)26-14-8-11-23-24(26)12-7-13-25(23)28(35)32-21-9-5-4-6-10-21/h4-17H,18H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate has a molecular weight of 553.51 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[5-(phenylcarbamoyl)naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 143878808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).