N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide

C18H21NO4S — CID 19680671

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO4S/c1-2-3-4-14-5-8-16(9-6-14)24(20,21)19-12-15-7-10-17-18(11-15)23-13-22-17/h5-11,19H,2-4,12-13H2,1H3
InChIKeyOCJFTLRTBKEOEV-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.24
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide (PubChem CID 19680671) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
PubChem CID19680671
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO4S/c1-2-3-4-14-5-8-16(9-6-14)24(20,21)19-12-15-7-10-17-18(11-15)23-13-22-17/h5-11,19H,2-4,12-13H2,1H3
InChIKeyOCJFTLRTBKEOEV-UHFFFAOYSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
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-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771
1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea
CID 2955578
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide (CID 19680671) is N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide is CCCCc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide?
The InChIKey is OCJFTLRTBKEOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-3-4-14-5-8-16(9-6-14)24(20,21)19-12-15-7-10-17-18(11-15)23-13-22-17/h5-11,19H,2-4,12-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide is sourced from PubChem (CID 19680671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).