3-(4-cyanoanilino)propyl benzenesulfonate

C16H16N2O3S — CID 11267061

IUPAC3-(4-cyanoanilino)propyl benzenesulfonate
SMILESN#Cc1ccc(NCCCOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O3S/c17-13-14-7-9-15(10-8-14)18-11-4-12-21-22(19,20)16-5-2-1-3-6-16/h1-3,5-10,18H,4,11-12H2
InChIKeyYKVGKFRHINJIQP-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.77
Rot. Bonds7

About 3-(4-cyanoanilino)propyl benzenesulfonate

3-(4-cyanoanilino)propyl benzenesulfonate (PubChem CID 11267061) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(4-cyanoanilino)propyl benzenesulfonate.

Molecular Properties

Compound Name3-(4-cyanoanilino)propyl benzenesulfonate
PubChem CID11267061
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name3-(4-cyanoanilino)propyl benzenesulfonate
SMILESN#Cc1ccc(NCCCOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O3S/c17-13-14-7-9-15(10-8-14)18-11-4-12-21-22(19,20)16-5-2-1-3-6-16/h1-3,5-10,18H,4,11-12H2
InChIKeyYKVGKFRHINJIQP-UHFFFAOYSA-N
XLogP2.77
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-anilinoethoxy)benzonitrile
CID 134030846
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
4-(3-cyanopropylamino)benzonitrile
CID 28582716
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339
azane;tetradecyl benzenesulfonate
CID 87099151
CID 178054253
CID 178054253
ethyl 4-cyanobenzenesulfonate
CID 10878452
4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
CID 94268936
2-[2-(4-cyanoanilino)ethoxy]acetic acid
CID 79456667
CID 159146829
CID 159146829
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)propyl benzenesulfonate?
The IUPAC name of 3-(4-cyanoanilino)propyl benzenesulfonate (CID 11267061) is 3-(4-cyanoanilino)propyl benzenesulfonate.
What is the SMILES notation for 3-(4-cyanoanilino)propyl benzenesulfonate?
The canonical SMILES for 3-(4-cyanoanilino)propyl benzenesulfonate is N#Cc1ccc(NCCCOS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-cyanoanilino)propyl benzenesulfonate?
The InChIKey is YKVGKFRHINJIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-13-14-7-9-15(10-8-14)18-11-4-12-21-22(19,20)16-5-2-1-3-6-16/h1-3,5-10,18H,4,11-12H2.
What are the key properties of 3-(4-cyanoanilino)propyl benzenesulfonate?
3-(4-cyanoanilino)propyl benzenesulfonate has a molecular weight of 316.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)propyl benzenesulfonate is sourced from PubChem (CID 11267061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).