N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

C23H26N4O6S — CID 5307831

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C23H26N4O6S/c1-15-23(16(2)26(3)25-15)34(29,30)27(18-6-8-19(31-4)9-7-18)14-22(28)24-17-5-10-20-21(13-17)33-12-11-32-20/h5-10,13H,11-12,14H2,1-4H3,(H,24,28)
InChIKeySXXXIEIYMIJFQE-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.65
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (PubChem CID 5307831) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
PubChem CID5307831
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C23H26N4O6S/c1-15-23(16(2)26(3)25-15)34(29,30)27(18-6-8-19(31-4)9-7-18)14-22(28)24-17-5-10-20-21(13-17)33-12-11-32-20/h5-10,13H,11-12,14H2,1-4H3,(H,24,28)
InChIKeySXXXIEIYMIJFQE-UHFFFAOYSA-N
XLogP2.65
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (CID 5307831) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The InChIKey is SXXXIEIYMIJFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-15-23(16(2)26(3)25-15)34(29,30)27(18-6-8-19(31-4)9-7-18)14-22(28)24-17-5-10-20-21(13-17)33-12-11-32-20/h5-10,13H,11-12,14H2,1-4H3,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide has a molecular weight of 486.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is sourced from PubChem (CID 5307831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).