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

C26H26N2O4S — CID 25190795

IUPACtert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C26H26N2O4S/c1-26(2,3)32-25(29)28-23-12-8-7-9-21(23)17-24(28)20-15-13-19(14-16-20)18-27-33(30,31)22-10-5-4-6-11-22/h4-17,27H,18H2,1-3H3
InChIKeyCLECJEAZJQUVHR-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.57
Rot. Bonds5

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

tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate (PubChem CID 25190795) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate
PubChem CID25190795
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Nametert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIInChI=1S/C26H26N2O4S/c1-26(2,3)32-25(29)28-23-12-8-7-9-21(23)17-24(28)20-15-13-19(14-16-20)18-27-33(30,31)22-10-5-4-6-11-22/h4-17,27H,18H2,1-3H3
InChIKeyCLECJEAZJQUVHR-UHFFFAOYSA-N
XLogP5.57
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate (CID 25190795) is tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate?
The InChIKey is CLECJEAZJQUVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-26(2,3)32-25(29)28-23-12-8-7-9-21(23)17-24(28)20-15-13-19(14-16-20)18-27-33(30,31)22-10-5-4-6-11-22/h4-17,27H,18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate?
tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(benzenesulfonamidomethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 25190795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).