tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate

C24H22Cl2N4O4S — CID 59277331

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1cccc2c1ccn2-c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H22Cl2N4O4S/c1-24(2,3)34-22(31)15-30(35(32,33)18-13-16(25)12-17(26)14-18)21-7-4-6-20-19(21)8-11-29(20)23-27-9-5-10-28-23/h4-14H,15H2,1-3H3
InChIKeyJZHBDFFXFDQYRG-UHFFFAOYSA-N
MW533.44 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate (PubChem CID 59277331) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
PubChem CID59277331
Molecular FormulaC24H22Cl2N4O4S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1cccc2c1ccn2-c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H22Cl2N4O4S/c1-24(2,3)34-22(31)15-30(35(32,33)18-13-16(25)12-17(26)14-18)21-7-4-6-20-19(21)8-11-29(20)23-27-9-5-10-28-23/h4-14H,15H2,1-3H3
InChIKeyJZHBDFFXFDQYRG-UHFFFAOYSA-N
XLogP5.26
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate (CID 59277331) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate is CC(C)(C)OC(=O)CN(c1cccc2c1ccn2-c1ncccn1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate?
The InChIKey is JZHBDFFXFDQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c1-24(2,3)34-22(31)15-30(35(32,33)18-13-16(25)12-17(26)14-18)21-7-4-6-20-19(21)8-11-29(20)23-27-9-5-10-28-23/h4-14H,15H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate has a molecular weight of 533.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-ylindol-4-yl)amino]acetate is sourced from PubChem (CID 59277331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).