(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride

C25H28ClN3O5S2 — CID 22918935

IUPAC(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1.Cl
InChIInChI=1S/C25H27N3O5S2.ClH/c1-19-5-4-6-21(27-19)17-18-26-35(32,33)24-14-10-22(11-15-24)28(2)25(29)16-9-20-7-12-23(13-8-20)34(3,30)31;/h4-16,26H,17-18H2,1-3H3;1H/b16-9+;
InChIKeyUVHJNQKCPGJMCH-QOVZSLTQSA-N
MW550.10 g/mol
LogP3.41
Rot. Bonds9

About (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride

(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride (PubChem CID 22918935) has the molecular formula C25H28ClN3O5S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride
PubChem CID22918935
Molecular FormulaC25H28ClN3O5S2
Molecular Weight550.10 g/mol
Exact Mass549.12
IUPAC Name(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1.Cl
InChIInChI=1S/C25H27N3O5S2.ClH/c1-19-5-4-6-21(27-19)17-18-26-35(32,33)24-14-10-22(11-15-24)28(2)25(29)16-9-20-7-12-23(13-8-20)34(3,30)31;/h4-16,26H,17-18H2,1-3H3;1H/b16-9+;
InChIKeyUVHJNQKCPGJMCH-QOVZSLTQSA-N
XLogP3.41
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride (CID 22918935) is (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride is Cc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1.Cl.
What is the InChIKey of (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride?
The InChIKey is UVHJNQKCPGJMCH-QOVZSLTQSA-N. The full InChI is InChI=1S/C25H27N3O5S2.ClH/c1-19-5-4-6-21(27-19)17-18-26-35(32,33)24-14-10-22(11-15-24)28(2)25(29)16-9-20-7-12-23(13-8-20)34(3,30)31;/h4-16,26H,17-18H2,1-3H3;1H/b16-9+;.
What are the key properties of (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride?
(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride has a molecular weight of 550.10 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 22918935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).