(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride

C18H20Cl2N2O5S — CID 66935494

IUPAC(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride
SMILESCOCOc1ccc(/C=C(\CN)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C18H19ClN2O5S.ClH/c1-25-12-26-16-6-2-13(3-7-16)10-14(11-20)18(22)21-27(23,24)17-8-4-15(19)5-9-17;/h2-10H,11-12,20H2,1H3,(H,21,22);1H/b14-10+;
InChIKeyZQWRLOTXMQOMNK-KMZJGFRYSA-N
MW447.34 g/mol
LogP2.59
Rot. Bonds8

About (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride

(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride (PubChem CID 66935494) has the molecular formula C18H20Cl2N2O5S and a molecular weight of 447.34 g/mol. Its IUPAC name is (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride
PubChem CID66935494
Molecular FormulaC18H20Cl2N2O5S
Molecular Weight447.34 g/mol
Exact Mass446.05
IUPAC Name(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride
SMILESCOCOc1ccc(/C=C(\CN)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1.Cl
InChIInChI=1S/C18H19ClN2O5S.ClH/c1-25-12-26-16-6-2-13(3-7-16)10-14(11-20)18(22)21-27(23,24)17-8-4-15(19)5-9-17;/h2-10H,11-12,20H2,1H3,(H,21,22);1H/b14-10+;
InChIKeyZQWRLOTXMQOMNK-KMZJGFRYSA-N
XLogP2.59
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide;hydrochloride
CID 66935355
2-amino-N-(4-chlorophenyl)sulfonylacetamide
CID 23501070
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)sulfonylprop-2-enamide
CID 52636492
N-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)acetamide
CID 166208857
methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
CID 71567048
N-(4-chlorophenyl)sulfonylacetamide
CID 139084564
N'-(4-methoxyphenyl)sulfonyloxamide
CID 68844028
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
N-(4-chlorophenyl)sulfonyl-2,4-dimethoxybenzamide
CID 11279720
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
2-bromo-5-chloro-N-(4-ethoxyphenyl)sulfonylbenzamide
CID 78895773
(E)-3-(4-chlorophenyl)-N-(methoxymethoxy)prop-2-enamide
CID 110495511

Frequently Asked Questions

What is the IUPAC name of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride (CID 66935494) is (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride is COCOc1ccc(/C=C(\CN)C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1.Cl.
What is the InChIKey of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride?
The InChIKey is ZQWRLOTXMQOMNK-KMZJGFRYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S.ClH/c1-25-12-26-16-6-2-13(3-7-16)10-14(11-20)18(22)21-27(23,24)17-8-4-15(19)5-9-17;/h2-10H,11-12,20H2,1H3,(H,21,22);1H/b14-10+;.
What are the key properties of (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride?
(E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride has a molecular weight of 447.34 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethyl)-N-(4-chlorophenyl)sulfonyl-3-[4-(methoxymethoxy)phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 66935494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).