tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate

C27H24Cl2N2O3S — CID 143878875

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(-c3ccccn3)ccc2c1)S(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H24Cl2N2O3S/c1-27(2,3)34-26(32)17-31(35(33)24-15-21(28)14-22(29)16-24)23-10-9-18-12-20(8-7-19(18)13-23)25-6-4-5-11-30-25/h4-16H,17H2,1-3H3
InChIKeyCHRGWSPPSHUGTQ-UHFFFAOYSA-N
MW527.47 g/mol
LogP7.08
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate (PubChem CID 143878875) has the molecular formula C27H24Cl2N2O3S and a molecular weight of 527.47 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate
PubChem CID143878875
Molecular FormulaC27H24Cl2N2O3S
Molecular Weight527.47 g/mol
Exact Mass526.09
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2cc(-c3ccccn3)ccc2c1)S(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H24Cl2N2O3S/c1-27(2,3)34-26(32)17-31(35(33)24-15-21(28)14-22(29)16-24)23-10-9-18-12-20(8-7-19(18)13-23)25-6-4-5-11-30-25/h4-16H,17H2,1-3H3
InChIKeyCHRGWSPPSHUGTQ-UHFFFAOYSA-N
XLogP7.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-[6-(4-morpholin-4-ylpyrimidin-2-yl)naphthalen-2-yl]amino]acetate
CID 143878896
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-(2-chloro-6-pyridin-2-yl-3-pyridinyl)acetate
CID 58125639
boric acid;2-naphthalen-2-ylpyridine
CID 175005821
tert-butyl 2-[[6-[6-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]acetate
CID 23248044
2-[4-[2-[3-chloro-5-[2-(4-pyridin-2-ylphenyl)propan-2-yloxy]phenoxy]propan-2-yl]phenyl]pyridine
CID 139429802
tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
CID 57256728
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-pyridin-2-ylbenzamide
CID 109399583
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
tert-butyl 2-[N-(2,6-dichlorobenzoyl)-3-(2-methylpyrimidin-4-yl)anilino]acetate
CID 59029370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate (CID 143878875) is tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2cc(-c3ccccn3)ccc2c1)S(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate?
The InChIKey is CHRGWSPPSHUGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3S/c1-27(2,3)34-26(32)17-31(35(33)24-15-21(28)14-22(29)16-24)23-10-9-18-12-20(8-7-19(18)13-23)25-6-4-5-11-30-25/h4-16H,17H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate has a molecular weight of 527.47 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfinyl-(6-pyridin-2-ylnaphthalen-2-yl)amino]acetate is sourced from PubChem (CID 143878875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).