tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate

C25H24N2O4S — CID 25190797

IUPACtert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C25H24N2O4S/c1-25(2,3)31-24(28)27-22-12-8-7-9-19(22)17-23(27)18-13-15-20(16-14-18)26-32(29,30)21-10-5-4-6-11-21/h4-17,26H,1-3H3
InChIKeyIBYNZVLBKSXPHL-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate

tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate (PubChem CID 25190797) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate
PubChem CID25190797
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Nametert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C25H24N2O4S/c1-25(2,3)31-24(28)27-22-12-8-7-9-19(22)17-23(27)18-13-15-20(16-14-18)26-32(29,30)21-10-5-4-6-11-21/h4-17,26H,1-3H3
InChIKeyIBYNZVLBKSXPHL-UHFFFAOYSA-N
XLogP5.89
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate 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-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate (CID 25190797) is tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate?
The InChIKey is IBYNZVLBKSXPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-25(2,3)31-24(28)27-22-12-8-7-9-19(22)17-23(27)18-13-15-20(16-14-18)26-32(29,30)21-10-5-4-6-11-21/h4-17,26H,1-3H3.
What are the key properties of tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate has a molecular weight of 448.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(benzenesulfonamido)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).