N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide

C17H18ClNO4S — CID 110409301

IUPACN-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCCCCc1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18ClNO4S/c18-15-7-2-1-5-13(15)6-3-4-10-19-24(20,21)14-8-9-16-17(11-14)23-12-22-16/h1-2,5,7-9,11,19H,3-4,6,10,12H2
InChIKeyWZPKTLJJQWOHOO-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.37
Rot. Bonds7

About N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide

N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110409301) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110409301
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC NameN-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCCCCc1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18ClNO4S/c18-15-7-2-1-5-13(15)6-3-4-10-19-24(20,21)14-8-9-16-17(11-14)23-12-22-16/h1-2,5,7-9,11,19H,3-4,6,10,12H2
InChIKeyWZPKTLJJQWOHOO-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
N-[2-(2-hydroxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110605313
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110787318
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-[2-(2,5-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788208
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110415763
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
CID 110323111
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(3,4-dichlorophenyl)sulfonylamino]butanamide
CID 36804440
N-[2-[methyl(phenyl)sulfamoyl]ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110287737
N-(2-piperidin-1-ylsulfonylethyl)-1,3-benzodioxole-5-sulfonamide
CID 110287605

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide (CID 110409301) is N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NCCCCc1ccccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is WZPKTLJJQWOHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c18-15-7-2-1-5-13(15)6-3-4-10-19-24(20,21)14-8-9-16-17(11-14)23-12-22-16/h1-2,5,7-9,11,19H,3-4,6,10,12H2.
What are the key properties of N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide?
N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 367.85 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110409301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).