N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide

C18H16F3N3O3S — CID 25468393

IUPACN-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3S/c1-23(12-14-11-22-24(13-14)15-6-3-2-4-7-15)28(25,26)17-9-5-8-16(10-17)27-18(19,20)21/h2-11,13H,12H2,1H3
InChIKeyCVYIMNXLBPHZAS-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.59
Rot. Bonds6

About N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide

N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 25468393) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID25468393
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC NameN-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3S/c1-23(12-14-11-22-24(13-14)15-6-3-2-4-7-15)28(25,26)17-9-5-8-16(10-17)27-18(19,20)21/h2-11,13H,12H2,1H3
InChIKeyCVYIMNXLBPHZAS-UHFFFAOYSA-N
XLogP3.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17491199
N,3-dimethyl-2-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-sulfonamide
CID 31534899
2,3,4-trifluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 26541420
4-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495378
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]thiophene-2-carboxamide
CID 20937294
N-methyl-N-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]propan-1-amine
CID 71847517
3-(1-phenylpyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38033181
N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495371
4-[(3-methoxyphenyl)methylsulfinylmethyl]-1-phenylpyrazole
CID 75426285
N-methyl-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 87014713
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 25468393) is N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide is CN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CVYIMNXLBPHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-23(12-14-11-22-24(13-14)15-6-3-2-4-7-15)28(25,26)17-9-5-8-16(10-17)27-18(19,20)21/h2-11,13H,12H2,1H3.
What are the key properties of N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 25468393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).