N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide

C18H21NO4S — CID 3861859

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO4S/c1-4-18(2,3)13-5-8-15(9-6-13)24(20,21)19-14-7-10-16-17(11-14)23-12-22-16/h5-11,19H,4,12H2,1-3H3
InChIKeyRXUKARLASLKIJG-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 3861859) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID3861859
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO4S/c1-4-18(2,3)13-5-8-15(9-6-13)24(20,21)19-14-7-10-16-17(11-14)23-12-22-16/h5-11,19H,4,12H2,1-3H3
InChIKeyRXUKARLASLKIJG-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 110757773
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-(1,3-benzodioxol-5-yl)-3,5-difluorobenzenesulfonamide
CID 26951283
3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
CID 7516354
N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
CID 6491906
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide (CID 3861859) is N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is RXUKARLASLKIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-18(2,3)13-5-8-15(9-6-13)24(20,21)19-14-7-10-16-17(11-14)23-12-22-16/h5-11,19H,4,12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 3.90, 5 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-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 3861859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).