N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide

C17H19NO4S — CID 110787318

IUPACN-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(C)c(CCNS(=O)(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO4S/c1-12-3-4-13(2)14(9-12)7-8-18-23(19,20)15-5-6-16-17(10-15)22-11-21-16/h3-6,9-10,18H,7-8,11H2,1-2H3
InChIKeyKDOMSUBJYTWTEU-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.55
Rot. Bonds5

About N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide

N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110787318) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110787318
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
SMILESCc1ccc(C)c(CCNS(=O)(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H19NO4S/c1-12-3-4-13(2)14(9-12)7-8-18-23(19,20)15-5-6-16-17(10-15)22-11-21-16/h3-6,9-10,18H,7-8,11H2,1-2H3
InChIKeyKDOMSUBJYTWTEU-UHFFFAOYSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110415763
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(2,5-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788208
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110739533
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110359364
N-[2-(2-hydroxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110605313
N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide
CID 110409301
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
2-[2-(1,3-benzodioxol-5-ylsulfonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 146128010

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide (CID 110787318) is N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide is Cc1ccc(C)c(CCNS(=O)(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is KDOMSUBJYTWTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-3-4-13(2)14(9-12)7-8-18-23(19,20)15-5-6-16-17(10-15)22-11-21-16/h3-6,9-10,18H,7-8,11H2,1-2H3.
What are the key properties of N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide?
N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 333.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenyl)ethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110787318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).