N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide

C19H15N5O2S — CID 168608712

IUPACN-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1)c1ccccc1
InChIInChI=1S/C19H15N5O2S/c1-14(15-5-3-2-4-6-15)24-27(25,26)18-9-7-17(8-10-18)23-19(13-22)16(11-20)12-21/h2-10,14,23-24H,1H3
InChIKeyPAADGKPJBVAHFG-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.96
Rot. Bonds6

About N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide

N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide (PubChem CID 168608712) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
PubChem CID168608712
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC NameN-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1)c1ccccc1
InChIInChI=1S/C19H15N5O2S/c1-14(15-5-3-2-4-6-15)24-27(25,26)18-9-7-17(8-10-18)23-19(13-22)16(11-20)12-21/h2-10,14,23-24H,1H3
InChIKeyPAADGKPJBVAHFG-UHFFFAOYSA-N
XLogP2.96
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 730422
N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 100796380
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168607076
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7369582
4-acetyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 2416651
N-propyl-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168607187
N-phenyl-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 1007033
N-methyl-4-[[(1R)-1-phenylethyl]sulfamoyl]benzamide
CID 27299317
N-[4-[1-(4-propan-2-ylphenyl)ethylsulfamoyl]phenyl]acetamide
CID 22201175
N-phenyl-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126130695

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The IUPAC name of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide (CID 168608712) is N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide.
What is the SMILES notation for N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The canonical SMILES for N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(NC(C#N)=C(C#N)C#N)cc1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
The InChIKey is PAADGKPJBVAHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c1-14(15-5-3-2-4-6-15)24-27(25,26)18-9-7-17(8-10-18)23-19(13-22)16(11-20)12-21/h2-10,14,23-24H,1H3.
What are the key properties of N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide?
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide has a molecular weight of 377.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide is sourced from PubChem (CID 168608712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).