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

C20H20Cl2N2O4S — CID 59276833

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2[nH]ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4S/c1-20(2,3)28-19(25)12-24(16-4-5-18-13(8-16)6-7-23-18)29(26,27)17-10-14(21)9-15(22)11-17/h4-11,23H,12H2,1-3H3
InChIKeyOHKVOGNTELAUCT-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.01
Rot. Bonds5

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate (PubChem CID 59276833) has the molecular formula C20H20Cl2N2O4S and a molecular weight of 455.36 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate
PubChem CID59276833
Molecular FormulaC20H20Cl2N2O4S
Molecular Weight455.36 g/mol
Exact Mass454.05
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2[nH]ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O4S/c1-20(2,3)28-19(25)12-24(16-4-5-18-13(8-16)6-7-23-18)29(26,27)17-10-14(21)9-15(22)11-17/h4-11,23H,12H2,1-3H3
InChIKeyOHKVOGNTELAUCT-UHFFFAOYSA-N
XLogP5.01
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate (CID 59276833) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2[nH]ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate?
The InChIKey is OHKVOGNTELAUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4S/c1-20(2,3)28-19(25)12-24(16-4-5-18-13(8-16)6-7-23-18)29(26,27)17-10-14(21)9-15(22)11-17/h4-11,23H,12H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate has a molecular weight of 455.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1H-indol-5-yl)amino]acetate is sourced from PubChem (CID 59276833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).