N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H18F3N3O4S — CID 5295684

IUPACN-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H18F3N3O4S/c25-24(26,27)23-15-20(30(28-23)18-4-2-1-3-5-18)16-6-8-17(9-7-16)29-35(31,32)19-10-11-21-22(14-19)34-13-12-33-21/h1-11,14-15,29H,12-13H2
InChIKeyPWHOESILXFEIRI-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.13
Rot. Bonds5

About N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 5295684) has the molecular formula C24H18F3N3O4S and a molecular weight of 501.49 g/mol. Its IUPAC name is N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID5295684
Molecular FormulaC24H18F3N3O4S
Molecular Weight501.49 g/mol
Exact Mass501.10
IUPAC NameN-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H18F3N3O4S/c25-24(26,27)23-15-20(30(28-23)18-4-2-1-3-5-18)16-6-8-17(9-7-16)29-35(31,32)19-10-11-21-22(14-19)34-13-12-33-21/h1-11,14-15,29H,12-13H2
InChIKeyPWHOESILXFEIRI-UHFFFAOYSA-N
XLogP5.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-[4-[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanesulfonamide
CID 10524951
N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112981976
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-phenylpyrazol-3-yl)benzamide
CID 55566549
N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148581
5-naphthalen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 70684232
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
5-(4-methoxyphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 57334325
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 5295684) is N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is PWHOESILXFEIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4S/c25-24(26,27)23-15-20(30(28-23)18-4-2-1-3-5-18)16-6-8-17(9-7-16)29-35(31,32)19-10-11-21-22(14-19)34-13-12-33-21/h1-11,14-15,29H,12-13H2.
What are the key properties of N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 501.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 5295684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).