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

C14H13NO4S — CID 774092

IUPACN-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H13NO4S/c1-10-2-5-12(6-3-10)20(16,17)15-11-4-7-13-14(8-11)19-9-18-13/h2-8,15H,9H2,1H3
InChIKeyDTJVZQGEHLICEJ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.52
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 774092) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
PubChem CID774092
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C14H13NO4S/c1-10-2-5-12(6-3-10)20(16,17)15-11-4-7-13-14(8-11)19-9-18-13/h2-8,15H,9H2,1H3
InChIKeyDTJVZQGEHLICEJ-UHFFFAOYSA-N
XLogP2.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
CID 732537
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
CID 2384847
4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
N-(1,3-benzodioxol-5-yl)ethanesulfonamide
CID 1225729
N-1,3-benzodioxol-5-yl-5-fluoro-2-methoxybenzenesulfonamide
CID 1508539
N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 868942
Ethyl {4-[(1,3-benzodioxol-5-ylamino)sulfonyl]phenoxy}acetate
CID 1005954
3-[4-(3,4-Dimethoxy-phenylsulfamoyl)-phenyl]-N-hydroxy-acrylamide
CID 11036226
(E)-3-[3-(Benzo[1,3]dioxol-5-ylsulfamoyl)-4-methoxy-phenyl]-acrylic acid
CID 1325325
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
N-methyl-N-(6-propyl-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 236075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide (CID 774092) is N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is DTJVZQGEHLICEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-10-2-5-12(6-3-10)20(16,17)15-11-4-7-13-14(8-11)19-9-18-13/h2-8,15H,9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 291.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 774092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).