(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride

C16H15Cl2FN2O3S — CID 66935355

IUPAC(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
SMILESCl.NC/C(=C\c1ccc(F)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN2O3S.ClH/c17-13-3-7-15(8-4-13)24(22,23)20-16(21)12(10-19)9-11-1-5-14(18)6-2-11;/h1-9H,10,19H2,(H,20,21);1H/b12-9+;
InChIKeyHZIMLCIRIYDAKB-NBYYMMLRSA-N
MW405.28 g/mol
LogP2.75
Rot. Bonds5

About (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride

(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride (PubChem CID 66935355) has the molecular formula C16H15Cl2FN2O3S and a molecular weight of 405.28 g/mol. Its IUPAC name is (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
PubChem CID66935355
Molecular FormulaC16H15Cl2FN2O3S
Molecular Weight405.28 g/mol
Exact Mass404.02
IUPAC Name(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
SMILESCl.NC/C(=C\c1ccc(F)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFN2O3S.ClH/c17-13-3-7-15(8-4-13)24(22,23)20-16(21)12(10-19)9-11-1-5-14(18)6-2-11;/h1-9H,10,19H2,(H,20,21);1H/b12-9+;
InChIKeyHZIMLCIRIYDAKB-NBYYMMLRSA-N
XLogP2.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride
CID 66935494
2-amino-N-(4-chlorophenyl)sulfonylacetamide
CID 23501070
N-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)acetamide
CID 56673721
1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
CID 16734957
N-(4-chlorophenyl)sulfonyl-4-(2-fluorophenoxy)butanamide
CID 60552057
2-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonylacetamide
CID 56683687
2-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 7197410
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)-2-phenylpropanamide
CID 110165955
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
4-chloro-N-[4-(4-fluorobenzoyl)phenyl]benzenesulfonamide
CID 1375859
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)sulfonylprop-2-enamide
CID 52636492

Frequently Asked Questions

What is the IUPAC name of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride (CID 66935355) is (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride is Cl.NC/C(=C\c1ccc(F)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride?
The InChIKey is HZIMLCIRIYDAKB-NBYYMMLRSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S.ClH/c17-13-3-7-15(8-4-13)24(22,23)20-16(21)12(10-19)9-11-1-5-14(18)6-2-11;/h1-9H,10,19H2,(H,20,21);1H/b12-9+;.
What are the key properties of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride?
(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride has a molecular weight of 405.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 66935355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).