N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

C23H26N4O6S — CID 5308611

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)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)13-22(28)24-12-17-5-10-20-21(11-17)33-14-32-20/h5-11H,12-14H2,1-4H3,(H,24,28)
InChIKeyWZOLZYPVLLCTFG-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.29
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (PubChem CID 5308611) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
PubChem CID5308611
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)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)13-22(28)24-12-17-5-10-20-21(11-17)33-14-32-20/h5-11H,12-14H2,1-4H3,(H,24,28)
InChIKeyWZOLZYPVLLCTFG-UHFFFAOYSA-N
XLogP2.29
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (CID 5308611) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The InChIKey is WZOLZYPVLLCTFG-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)13-22(28)24-12-17-5-10-20-21(11-17)33-14-32-20/h5-11H,12-14H2,1-4H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide has a molecular weight of 486.55 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is sourced from PubChem (CID 5308611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).