(E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide

C25H27N3O3S — CID 10204219

IUPAC(E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-25(2,3)19-11-15-21(16-12-19)32(30,31)28-20-13-8-18(9-14-20)10-17-24(29)27-23-7-5-4-6-22(23)26/h4-17,28H,26H2,1-3H3,(H,27,29)/b17-10+
InChIKeyIBFGWVALMOAFKU-LICLKQGHSA-N
MW449.58 g/mol
LogP5.02
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide (PubChem CID 10204219) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide
PubChem CID10204219
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-25(2,3)19-11-15-21(16-12-19)32(30,31)28-20-13-8-18(9-14-20)10-17-24(29)27-23-7-5-4-6-22(23)26/h4-17,28H,26H2,1-3H3,(H,27,29)/b17-10+
InChIKeyIBFGWVALMOAFKU-LICLKQGHSA-N
XLogP5.02
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide (CID 10204219) is (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide?
The InChIKey is IBFGWVALMOAFKU-LICLKQGHSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-25(2,3)19-11-15-21(16-12-19)32(30,31)28-20-13-8-18(9-14-20)10-17-24(29)27-23-7-5-4-6-22(23)26/h4-17,28H,26H2,1-3H3,(H,27,29)/b17-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide has a molecular weight of 449.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 10204219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).