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

C19H16F3N3O5S — CID 22281890

IUPACN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1nn(C)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16F3N3O5S/c1-25-17(24-31(26,27)13-6-4-12(5-7-13)19(20,21)22)16(18(23-25)28-2)11-3-8-14-15(9-11)30-10-29-14/h3-9,24H,10H2,1-2H3
InChIKeyICXVPIYGAVRUKR-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.64
Rot. Bonds5

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

N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22281890) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22281890
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1nn(C)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16F3N3O5S/c1-25-17(24-31(26,27)13-6-4-12(5-7-13)19(20,21)22)16(18(23-25)28-2)11-3-8-14-15(9-11)30-10-29-14/h3-9,24H,10H2,1-2H3
InChIKeyICXVPIYGAVRUKR-UHFFFAOYSA-N
XLogP3.64
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 22281890) is N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide is COc1nn(C)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ICXVPIYGAVRUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-25-17(24-31(26,27)13-6-4-12(5-7-13)19(20,21)22)16(18(23-25)28-2)11-3-8-14-15(9-11)30-10-29-14/h3-9,24H,10H2,1-2H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-3-methoxy-1-methylpyrazol-5-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.41 g/mol, XLogP of 3.64, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22281890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).