N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide

C19H19N3O6S — CID 22281942

IUPACN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OC)nn2C)cc1
InChIInChI=1S/C19H19N3O6S/c1-22-18(21-29(23,24)14-7-5-13(25-2)6-8-14)17(19(20-22)26-3)12-4-9-15-16(10-12)28-11-27-15/h4-10,21H,11H2,1-3H3
InChIKeyAQCWJPHKVMWJLP-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.63
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide

N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide (PubChem CID 22281942) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide
PubChem CID22281942
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OC)nn2C)cc1
InChIInChI=1S/C19H19N3O6S/c1-22-18(21-29(23,24)14-7-5-13(25-2)6-8-14)17(19(20-22)26-3)12-4-9-15-16(10-12)28-11-27-15/h4-10,21H,11H2,1-3H3
InChIKeyAQCWJPHKVMWJLP-UHFFFAOYSA-N
XLogP2.63
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide (CID 22281942) is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2c(-c3ccc4c(c3)OCO4)c(OC)nn2C)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide?
The InChIKey is AQCWJPHKVMWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-22-18(21-29(23,24)14-7-5-13(25-2)6-8-14)17(19(20-22)26-3)12-4-9-15-16(10-12)28-11-27-15/h4-10,21H,11H2,1-3H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide has a molecular weight of 417.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 22281942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).