N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide

C31H28N2O8S2 — CID 171432447

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(C2CC2c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C31H28N2O8S2/c34-42(35,32-16-20-1-11-28-30(13-20)40-18-38-28)24-7-3-22(4-8-24)26-15-27(26)23-5-9-25(10-6-23)43(36,37)33-17-21-2-12-29-31(14-21)41-19-39-29/h1-14,26-27,32-33H,15-19H2
InChIKeyKOWKTBHALHEUJD-UHFFFAOYSA-N
MW620.71 g/mol
LogP4.37
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide (PubChem CID 171432447) has the molecular formula C31H28N2O8S2 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
PubChem CID171432447
Molecular FormulaC31H28N2O8S2
Molecular Weight620.71 g/mol
Exact Mass620.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(C2CC2c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C31H28N2O8S2/c34-42(35,32-16-20-1-11-28-30(13-20)40-18-38-28)24-7-3-22(4-8-24)26-15-27(26)23-5-9-25(10-6-23)43(36,37)33-17-21-2-12-29-31(14-21)41-19-39-29/h1-14,26-27,32-33H,15-19H2
InChIKeyKOWKTBHALHEUJD-UHFFFAOYSA-N
XLogP4.37
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.71
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide (CID 171432447) is N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(C2CC2c2ccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide?
The InChIKey is KOWKTBHALHEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O8S2/c34-42(35,32-16-20-1-11-28-30(13-20)40-18-38-28)24-7-3-22(4-8-24)26-15-27(26)23-5-9-25(10-6-23)43(36,37)33-17-21-2-12-29-31(14-21)41-19-39-29/h1-14,26-27,32-33H,15-19H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide has a molecular weight of 620.71 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 171432447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).