N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide

C14H13NO5S — CID 868942

IUPACN-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H13NO5S/c1-18-11-3-5-12(6-4-11)21(16,17)15-10-2-7-13-14(8-10)20-9-19-13/h2-8,15H,9H2,1H3
InChIKeyCVVMLFWUNMQWGQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.22
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide (PubChem CID 868942) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
PubChem CID868942
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H13NO5S/c1-18-11-3-5-12(6-4-11)21(16,17)15-10-2-7-13-14(8-10)20-9-19-13/h2-8,15H,9H2,1H3
InChIKeyCVVMLFWUNMQWGQ-UHFFFAOYSA-N
XLogP2.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.22
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-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1129998
N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
CID 2384847
1-(1,3-Benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 17298730
N-(3,4-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1004366
N-(1,3-benzodioxol-5-yl)ethanesulfonamide
CID 1225729
N-1,3-benzodioxol-5-yl-5-fluoro-2-methoxybenzenesulfonamide
CID 1508539
3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 740560
Ethyl {4-[(1,3-benzodioxol-5-ylamino)sulfonyl]phenoxy}acetate
CID 1005954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxybenzenesulfonamide
CID 852232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dimethoxybenzenesulfonamide
CID 1076320
N-1,3-benzodioxol-5-yl-3,4-dimethoxybenzenesulfonamide
CID 768991

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide (CID 868942) is N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
The InChIKey is CVVMLFWUNMQWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-18-11-3-5-12(6-4-11)21(16,17)15-10-2-7-13-14(8-10)20-9-19-13/h2-8,15H,9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 2.22, 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-methoxybenzenesulfonamide is sourced from PubChem (CID 868942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).