(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide

C23H21N3O3S — CID 142166420

IUPAC(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
SMILESCc1ccc(S(=O)C(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-6-13-19(14-7-16)30(29)23(28)25-18-11-8-17(9-12-18)10-15-22(27)26-21-5-3-2-4-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b15-10+
InChIKeyFMHRWYNJEWQUCS-XNTDXEJSSA-N
MW419.51 g/mol
LogP4.57
Rot. Bonds5

About (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide (PubChem CID 142166420) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
PubChem CID142166420
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide
SMILESCc1ccc(S(=O)C(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-6-13-19(14-7-16)30(29)23(28)25-18-11-8-17(9-12-18)10-15-22(27)26-21-5-3-2-4-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b15-10+
InChIKeyFMHRWYNJEWQUCS-XNTDXEJSSA-N
XLogP4.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.57
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 85314407
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-N'-(4-methylphenyl)hept-2-enediamide
CID 70231522
N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide
CID 45255726
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
(E)-N-(3-amino-4-chlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 28867808
3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 68509813
N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68513621
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 108767317
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide (CID 142166420) is (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide is Cc1ccc(S(=O)C(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide?
The InChIKey is FMHRWYNJEWQUCS-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-6-13-19(14-7-16)30(29)23(28)25-18-11-8-17(9-12-18)10-15-22(27)26-21-5-3-2-4-20(21)24/h2-15H,24H2,1H3,(H,25,28)(H,26,27)/b15-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[(4-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide has a molecular weight of 419.51 g/mol, XLogP of 4.57, 5 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-methylphenyl)sulfinylcarbonylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 142166420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).