4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline

C15H19N3O2S — CID 58704464

IUPAC4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline
SMILES[C-]#[N+]/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-18(5-2)12-6-7-15(17-3)21(19,20)14-10-8-13(16)9-11-14/h6-12H,4-5,16H2,1-2H3/b12-6+,15-7-
InChIKeySMUWDDQMQTTWAE-XTXNDRQPSA-N
MW305.40 g/mol
LogP2.66
Rot. Bonds6

About 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline

4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline (PubChem CID 58704464) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline.

Molecular Properties

Compound Name4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline
PubChem CID58704464
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline
SMILES[C-]#[N+]/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H19N3O2S/c1-4-18(5-2)12-6-7-15(17-3)21(19,20)14-10-8-13(16)9-11-14/h6-12H,4-5,16H2,1-2H3/b12-6+,15-7-
InChIKeySMUWDDQMQTTWAE-XTXNDRQPSA-N
XLogP2.66
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline?
The IUPAC name of 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline (CID 58704464) is 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline.
What is the SMILES notation for 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline?
The canonical SMILES for 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline is [C-]#[N+]/C(=C/C=C/N(CC)CC)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline?
The InChIKey is SMUWDDQMQTTWAE-XTXNDRQPSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-18(5-2)12-6-7-15(17-3)21(19,20)14-10-8-13(16)9-11-14/h6-12H,4-5,16H2,1-2H3/b12-6+,15-7-.
What are the key properties of 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline?
4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline has a molecular weight of 305.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-4-(diethylamino)-1-isocyanobuta-1,3-dienyl]sulfonylaniline is sourced from PubChem (CID 58704464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).