N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide

C17H19NO5S — CID 110757773

IUPACN-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO5S/c1-17(2,3)23-13-5-7-14(8-6-13)24(19,20)18-12-4-9-15-16(10-12)22-11-21-15/h4-10,18H,11H2,1-3H3
InChIKeyCIEKVUICEFUERA-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.39
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide (PubChem CID 110757773) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
PubChem CID110757773
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO5S/c1-17(2,3)23-13-5-7-14(8-6-13)24(19,20)18-12-4-9-15-16(10-12)22-11-21-15/h4-10,18H,11H2,1-3H3
InChIKeyCIEKVUICEFUERA-UHFFFAOYSA-N
XLogP3.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
N-(1,3-benzodioxol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3861859
N-(1,3-benzodioxol-5-yl)-4-cyclopentyloxybenzenesulfonamide
CID 110426256
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
(2S)-2-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenoxy]-N-propan-2-ylpropanamide
CID 7413187
N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-2,4-dimethoxybenzenesulfonamide
CID 22774071
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(1,3-benzodioxol-5-yl)-3,5-difluorobenzenesulfonamide
CID 26951283
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
N-(1,3-benzodioxol-5-yl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610854

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide (CID 110757773) is N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide is CC(C)(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
The InChIKey is CIEKVUICEFUERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-17(2,3)23-13-5-7-14(8-6-13)24(19,20)18-12-4-9-15-16(10-12)22-11-21-15/h4-10,18H,11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide is sourced from PubChem (CID 110757773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).