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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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).