4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide

C18H18N2O2S — CID 86959942

IUPAC4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide
SMILESCC1CC1C(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-13-11-17(13)18(15-5-3-2-4-6-15)20-23(21,22)16-9-7-14(12-19)8-10-16/h2-10,13,17-18,20H,11H2,1H3
InChIKeyFYFVMIFAJRHETK-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.23
Rot. Bonds5

About 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide

4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide (PubChem CID 86959942) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide
PubChem CID86959942
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide
SMILESCC1CC1C(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-13-11-17(13)18(15-5-3-2-4-6-15)20-23(21,22)16-9-7-14(12-19)8-10-16/h2-10,13,17-18,20H,11H2,1H3
InChIKeyFYFVMIFAJRHETK-UHFFFAOYSA-N
XLogP3.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832
4-[[(2-methylcyclopropyl)-phenylmethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 86959941
N-[(2-methylcyclopropyl)-phenylmethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 86959959
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
CID 97239362
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(2-methylcyclopropyl)-phenylmethyl]propanamide
CID 86958627
N-[4-(4-cyanophenoxy)phenyl]-N'-[(2-methylcyclopropyl)-phenylmethyl]oxamide
CID 86960566
3-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956050
4-cyano-N-(3-methylcyclobutyl)benzenesulfonamide
CID 115672192
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
2-fluoro-N-[(2-methylcyclopropyl)-phenylmethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 86956162

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide (CID 86959942) is 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide is CC1CC1C(NS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide?
The InChIKey is FYFVMIFAJRHETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-11-17(13)18(15-5-3-2-4-6-15)20-23(21,22)16-9-7-14(12-19)8-10-16/h2-10,13,17-18,20H,11H2,1H3.
What are the key properties of 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide?
4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide has a molecular weight of 326.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 86959942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).