phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate

C17H13N3O3S — CID 168544232

IUPACphenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1NC=C(C#N)C#N
InChIInChI=1S/C17H13N3O3S/c1-13-7-8-16(9-17(13)20-12-14(10-18)11-19)24(21,22)23-15-5-3-2-4-6-15/h2-9,12,20H,1H3
InChIKeyGJVJNNJOASVRDG-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.11
Rot. Bonds5

About phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate

phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate (PubChem CID 168544232) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
PubChem CID168544232
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Namephenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2)cc1NC=C(C#N)C#N
InChIInChI=1S/C17H13N3O3S/c1-13-7-8-16(9-17(13)20-12-14(10-18)11-19)24(21,22)23-15-5-3-2-4-6-15/h2-9,12,20H,1H3
InChIKeyGJVJNNJOASVRDG-UHFFFAOYSA-N
XLogP3.11
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dicyanoethenylamino)-N,N-diethyl-4-methylbenzenesulfonamide
CID 26485785
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
4-anilino-3-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544163
[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165
2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
phenyl 3-azido-4-methylbenzenesulfonate
CID 169326062
phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
CID 168514685
phenyl 3-amino-4-(ethylamino)benzenesulfonate
CID 23463543
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
CID 168544223
phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
CID 168523061

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate?
The IUPAC name of phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate (CID 168544232) is phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate.
What is the SMILES notation for phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate?
The canonical SMILES for phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1NC=C(C#N)C#N.
What is the InChIKey of phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate?
The InChIKey is GJVJNNJOASVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-13-7-8-16(9-17(13)20-12-14(10-18)11-19)24(21,22)23-15-5-3-2-4-6-15/h2-9,12,20H,1H3.
What are the key properties of phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate?
phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate has a molecular weight of 339.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2,2-dicyanoethenylamino)-4-methylbenzenesulfonate is sourced from PubChem (CID 168544232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).