N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide

C15H14ClNO5S — CID 6491906

IUPACN-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C15H14ClNO5S/c1-2-20-13-6-4-11(8-12(13)16)23(18,19)17-10-3-5-14-15(7-10)22-9-21-14/h3-8,17H,2,9H2,1H3
InChIKeyXDXRBXUIAGBKBT-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.27
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide (PubChem CID 6491906) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
PubChem CID6491906
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C15H14ClNO5S/c1-2-20-13-6-4-11(8-12(13)16)23(18,19)17-10-3-5-14-15(7-10)22-9-21-14/h3-8,17H,2,9H2,1H3
InChIKeyXDXRBXUIAGBKBT-UHFFFAOYSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.27
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)-3,4-dimethoxybenzenesulfonamide
CID 768991
3-chloro-4-ethoxy-N-phenylbenzenesulfonamide
CID 110758153
N-(1,3-benzodioxol-5-yl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610854
N-(1,3-benzodioxol-5-yl)-2-[2-chloro-4-(propan-2-ylsulfamoyl)phenoxy]acetamide
CID 2223900
5-[(3,4-dichlorophenyl)sulfonylamino]-2-ethoxy-N,N-dimethylbenzenesulfonamide
CID 24502195
N-(3-chloro-4-ethoxyphenyl)-4-methoxybenzenesulfonamide
CID 110777436
2-chloro-N-(3-chloro-4-ethoxyphenyl)pyridine-4-sulfonamide
CID 61041107
5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
CID 6980392
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
2-chloro-N-(3-chloro-4-ethoxyphenyl)pyrimidine-5-sulfonamide
CID 61040955

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide (CID 6491906) is N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide?
The InChIKey is XDXRBXUIAGBKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-2-20-13-6-4-11(8-12(13)16)23(18,19)17-10-3-5-14-15(7-10)22-9-21-14/h3-8,17H,2,9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-3-chloro-4-ethoxybenzenesulfonamide has a molecular weight of 355.80 g/mol, XLogP of 3.27, 5 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)-3-chloro-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 6491906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).