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

C18H16IN3O5S — CID 22281945

IUPACN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide
SMILESCOc1nn(C)c(NS(=O)(=O)c2ccc(I)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16IN3O5S/c1-22-17(21-28(23,24)13-6-4-12(19)5-7-13)16(18(20-22)25-2)11-3-8-14-15(9-11)27-10-26-14/h3-9,21H,10H2,1-2H3
InChIKeyGOUJQLNZHBKNPL-UHFFFAOYSA-N
MW513.31 g/mol
LogP3.23
Rot. Bonds5

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

N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide (PubChem CID 22281945) has the molecular formula C18H16IN3O5S and a molecular weight of 513.31 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide
PubChem CID22281945
Molecular FormulaC18H16IN3O5S
Molecular Weight513.31 g/mol
Exact Mass512.99
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide
SMILESCOc1nn(C)c(NS(=O)(=O)c2ccc(I)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16IN3O5S/c1-22-17(21-28(23,24)13-6-4-12(19)5-7-13)16(18(20-22)25-2)11-3-8-14-15(9-11)27-10-26-14/h3-9,21H,10H2,1-2H3
InChIKeyGOUJQLNZHBKNPL-UHFFFAOYSA-N
XLogP3.23
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-iodobenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide (CID 22281945) is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide is COc1nn(C)c(NS(=O)(=O)c2ccc(I)cc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide?
The InChIKey is GOUJQLNZHBKNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O5S/c1-22-17(21-28(23,24)13-6-4-12(19)5-7-13)16(18(20-22)25-2)11-3-8-14-15(9-11)27-10-26-14/h3-9,21H,10H2,1-2H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-iodobenzenesulfonamide has a molecular weight of 513.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-iodobenzenesulfonamide is sourced from PubChem (CID 22281945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).