(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide

C22H22N4O3S — CID 20786001

IUPAC(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C22H22N4O3S/c23-20-6-1-2-7-21(20)26-22(27)13-12-16-8-10-17(11-9-16)15-25-18-4-3-5-19(14-18)30(24,28)29/h1-14,25H,15,23H2,(H,26,27)(H2,24,28,29)/b13-12+
InChIKeyHELWDRRDHUZGQE-OUKQBFOZSA-N
MW422.51 g/mol
LogP3.18
Rot. Bonds7

About (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide (PubChem CID 20786001) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
PubChem CID20786001
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C22H22N4O3S/c23-20-6-1-2-7-21(20)26-22(27)13-12-16-8-10-17(11-9-16)15-25-18-4-3-5-19(14-18)30(24,28)29/h1-14,25H,15,23H2,(H,26,27)(H2,24,28,29)/b13-12+
InChIKeyHELWDRRDHUZGQE-OUKQBFOZSA-N
XLogP3.18
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
(E)-3-phenyl-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5348189
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
CID 139377799
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893475
(E)-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]-3-phenylprop-2-enamide
CID 9413066

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide (CID 20786001) is (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is HELWDRRDHUZGQE-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-20-6-1-2-7-21(20)26-22(27)13-12-16-8-10-17(11-9-16)15-25-18-4-3-5-19(14-18)30(24,28)29/h1-14,25H,15,23H2,(H,26,27)(H2,24,28,29)/b13-12+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 20786001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).