N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide

C27H28N2O6S — CID 171797106

IUPACN-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide
SMILESCC(C)(CCCc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C27H28N2O6S/c1-26(2,15-5-6-18-9-14-23-24(16-18)35-17-34-23)29-36(32,33)20-12-10-19(11-13-20)27(31)21-7-3-4-8-22(21)28-25(27)30/h3-4,7-14,16,29,31H,5-6,15,17H2,1-2H3,(H,28,30)
InChIKeyJBIKIMMQOCVQGV-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.68
Rot. Bonds8

About N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide

N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide (PubChem CID 171797106) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide
PubChem CID171797106
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide
SMILESCC(C)(CCCc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C27H28N2O6S/c1-26(2,15-5-6-18-9-14-23-24(16-18)35-17-34-23)29-36(32,33)20-12-10-19(11-13-20)27(31)21-7-3-4-8-22(21)28-25(27)30/h3-4,7-14,16,29,31H,5-6,15,17H2,1-2H3,(H,28,30)
InChIKeyJBIKIMMQOCVQGV-UHFFFAOYSA-N
XLogP3.68
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110371283
1'-[2-(1,3-benzodioxol-5-yl)acetyl]spiro[1H-indole-3,3'-piperidine]-2-one
CID 56917233
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 39388201
3-hydroxy-3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indol-2-one
CID 90089302
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one
CID 12004355
4-[1-(1,3-benzoxazol-6-ylmethyl)-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide;ethane
CID 178048108
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide (CID 171797106) is N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide is CC(C)(CCCc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccc(C2(O)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide?
The InChIKey is JBIKIMMQOCVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-26(2,15-5-6-18-9-14-23-24(16-18)35-17-34-23)29-36(32,33)20-12-10-19(11-13-20)27(31)21-7-3-4-8-22(21)28-25(27)30/h3-4,7-14,16,29,31H,5-6,15,17H2,1-2H3,(H,28,30).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide?
N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide has a molecular weight of 508.60 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-4-(3-hydroxy-2-oxo-1H-indol-3-yl)benzenesulfonamide is sourced from PubChem (CID 171797106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).