3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile

C30H29N3O4S2 — CID 74013963

IUPAC3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILES[C-]#[N+]C(=Cc1ccc(N(c2ccc(C=C(C#N)S(C)(=O)=O)cc2)c2ccc(C(C)CC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H29N3O4S2/c1-6-22(2)25-11-17-28(18-12-25)33(26-13-7-23(8-14-26)19-29(21-31)38(4,34)35)27-15-9-24(10-16-27)20-30(32-3)39(5,36)37/h7-20,22H,6H2,1-2,4-5H3
InChIKeyLCCFHSAROZLIMX-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.84
Rot. Bonds9

About 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile

3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 74013963) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID74013963
Molecular FormulaC30H29N3O4S2
Molecular Weight559.71 g/mol
Exact Mass559.16
IUPAC Name3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILES[C-]#[N+]C(=Cc1ccc(N(c2ccc(C=C(C#N)S(C)(=O)=O)cc2)c2ccc(C(C)CC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H29N3O4S2/c1-6-22(2)25-11-17-28(18-12-25)33(26-13-7-23(8-14-26)19-29(21-31)38(4,34)35)27-15-9-24(10-16-27)20-30(32-3)39(5,36)37/h7-20,22H,6H2,1-2,4-5H3
InChIKeyLCCFHSAROZLIMX-UHFFFAOYSA-N
XLogP6.84
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile (CID 74013963) is 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile is [C-]#[N+]C(=Cc1ccc(N(c2ccc(C=C(C#N)S(C)(=O)=O)cc2)c2ccc(C(C)CC)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is LCCFHSAROZLIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-6-22(2)25-11-17-28(18-12-25)33(26-13-7-23(8-14-26)19-29(21-31)38(4,34)35)27-15-9-24(10-16-27)20-30(32-3)39(5,36)37/h7-20,22H,6H2,1-2,4-5H3.
What are the key properties of 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile?
3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 559.71 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(4-butan-2-ylphenyl)-4-(2-isocyano-2-methylsulfonylethenyl)anilino]phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 74013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).