N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide

C19H21NO6S — CID 3701047

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)c(C)c1C
InChIInChI=1S/C19H21NO6S/c1-10-6-16(24-5)11(2)12(3)19(10)27(22,23)20-15-8-18-17(25-9-26-18)7-14(15)13(4)21/h6-8,20H,9H2,1-5H3
InChIKeyKMIGAYVGBFBMJR-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.35
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide (PubChem CID 3701047) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
PubChem CID3701047
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)c(C)c1C
InChIInChI=1S/C19H21NO6S/c1-10-6-16(24-5)11(2)12(3)19(10)27(22,23)20-15-8-18-17(25-9-26-18)7-14(15)13(4)21/h6-8,20H,9H2,1-5H3
InChIKeyKMIGAYVGBFBMJR-UHFFFAOYSA-N
XLogP3.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124
N-[2-(hydroxymethyl)-4-methylphenyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
CID 3814873
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 5020246
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxyanilino)acetamide
CID 9345383
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1448342
ethyl 5-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-1H-pyrazole-4-carboxylate
CID 3426999
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 1448355
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
N-[6-(3,5-dimethoxy-4-methylphenyl)-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217320
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide (CID 3701047) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)c(C)c1C.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
The InChIKey is KMIGAYVGBFBMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-10-6-16(24-5)11(2)12(3)19(10)27(22,23)20-15-8-18-17(25-9-26-18)7-14(15)13(4)21/h6-8,20H,9H2,1-5H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-methoxy-2,3,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 3701047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).