N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide

C18H16N4O2S — CID 3863910

IUPACN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
SMILESN#Cc1cccc(Cn2cc(NS(=O)(=O)Cc3ccccc3)cn2)c1
InChIInChI=1S/C18H16N4O2S/c19-10-16-7-4-8-17(9-16)12-22-13-18(11-20-22)21-25(23,24)14-15-5-2-1-3-6-15/h1-9,11,13,21H,12,14H2
InChIKeyAFBKILAWVSDHPU-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.74
Rot. Bonds6

About N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide

N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide (PubChem CID 3863910) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
PubChem CID3863910
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
SMILESN#Cc1cccc(Cn2cc(NS(=O)(=O)Cc3ccccc3)cn2)c1
InChIInChI=1S/C18H16N4O2S/c19-10-16-7-4-8-17(9-16)12-22-13-18(11-20-22)21-25(23,24)14-15-5-2-1-3-6-15/h1-9,11,13,21H,12,14H2
InChIKeyAFBKILAWVSDHPU-UHFFFAOYSA-N
XLogP2.74
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-1-bromomethanesulfonamide
CID 83092889
1-(2-aminophenyl)-N-(1-benzylpyrazol-4-yl)methanesulfonamide
CID 113227843
N-(1-benzylpyrazol-4-yl)propane-1-sulfonamide
CID 61061450
methyl 5-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]sulfamoyl]-4-methoxythiophene-3-carboxylate
CID 3372102
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 156596108
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 3845813
N-(4-cyanophenyl)-1-phenylmethanesulfonamide
CID 798666
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
N-(4-amino-3-methylphenyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43604837
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 5253453
N-(1-benzylpyrazol-4-yl)-2-chlorobenzenesulfonamide
CID 60534309

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide (CID 3863910) is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide is N#Cc1cccc(Cn2cc(NS(=O)(=O)Cc3ccccc3)cn2)c1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is AFBKILAWVSDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c19-10-16-7-4-8-17(9-16)12-22-13-18(11-20-22)21-25(23,24)14-15-5-2-1-3-6-15/h1-9,11,13,21H,12,14H2.
What are the key properties of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide?
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 352.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 3863910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).