4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

C16H21N3O4S — CID 108819294

IUPAC4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C16H21N3O4S/c1-5-19(16(2,3)4)11-12(10-17)15(20)18-13-6-8-14(9-7-13)24(21,22)23/h6-9,11H,5H2,1-4H3,(H,18,20)(H,21,22,23)/b12-11-
InChIKeyVGMMIQJFLZJHBR-QXMHVHEDSA-N
MW351.43 g/mol
LogP2.40
Rot. Bonds5

About 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid

4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (PubChem CID 108819294) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
PubChem CID108819294
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
SMILESCCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C16H21N3O4S/c1-5-19(16(2,3)4)11-12(10-17)15(20)18-13-6-8-14(9-7-13)24(21,22)23/h6-9,11H,5H2,1-4H3,(H,18,20)(H,21,22,23)/b12-11-
InChIKeyVGMMIQJFLZJHBR-QXMHVHEDSA-N
XLogP2.40
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid (CID 108819294) is 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is CCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
The InChIKey is VGMMIQJFLZJHBR-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-5-19(16(2,3)4)11-12(10-17)15(20)18-13-6-8-14(9-7-13)24(21,22)23/h6-9,11H,5H2,1-4H3,(H,18,20)(H,21,22,23)/b12-11-.
What are the key properties of 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid?
4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid has a molecular weight of 351.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[tert-butyl(ethyl)amino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 108819294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).