tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

C20H19Cl3N2O4S — CID 59276859

IUPACtert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2[nH]cc(Cl)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl3N2O4S/c1-20(2,3)29-19(26)11-25(14-4-5-18-16(9-14)17(23)10-24-18)30(27,28)15-7-12(21)6-13(22)8-15/h4-10,24H,11H2,1-3H3
InChIKeyKNDOGXZSSLJNHX-UHFFFAOYSA-N
MW489.81 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate

tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (PubChem CID 59276859) has the molecular formula C20H19Cl3N2O4S and a molecular weight of 489.81 g/mol. Its IUPAC name is tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
PubChem CID59276859
Molecular FormulaC20H19Cl3N2O4S
Molecular Weight489.81 g/mol
Exact Mass488.01
IUPAC Nametert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2[nH]cc(Cl)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl3N2O4S/c1-20(2,3)29-19(26)11-25(14-4-5-18-16(9-14)17(23)10-24-18)30(27,28)15-7-12(21)6-13(22)8-15/h4-10,24H,11H2,1-3H3
InChIKeyKNDOGXZSSLJNHX-UHFFFAOYSA-N
XLogP5.67
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.81
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate (CID 59276859) is tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is CC(C)(C)OC(=O)CN(c1ccc2[nH]cc(Cl)c2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is KNDOGXZSSLJNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O4S/c1-20(2,3)29-19(26)11-25(14-4-5-18-16(9-14)17(23)10-24-18)30(27,28)15-7-12(21)6-13(22)8-15/h4-10,24H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate?
tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 489.81 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chloro-1H-indol-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 59276859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).