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

C25H27N3O5S2 — CID 15049710

IUPAC(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C25H27N3O5S2/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/b16-9+
InChIKeyVFCPOHXCFCBCSV-CXUHLZMHSA-N
MW513.64 g/mol
LogP2.99
Rot. Bonds9

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

(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049710) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049710
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C25H27N3O5S2/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/b16-9+
InChIKeyVFCPOHXCFCBCSV-CXUHLZMHSA-N
XLogP2.99
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.99
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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Related Compounds

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 15049708
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide
CID 15049709
(E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049711
(E)-N-methyl-N-[4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
CID 15049716
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(2-phenylethyl)piperidin-4-yl]sulfamoyl]phenyl]prop-2-enamide
CID 15049726
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
CID 10578619
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
CID 10673625
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
CID 10673953
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
CID 10767989
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-[[1-(pyridin-2-ylmethyl)azepan-3-yl]sulfamoyl]phenyl]prop-2-enamide
CID 15049719
(E)-N-[6-[4-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155521647
(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
CID 155522530

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?
The IUPAC name of (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049710) is (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is Cc1cccc(CCNS(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1.
What is the InChIKey of (E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is VFCPOHXCFCBCSV-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H27N3O5S2/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/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?
(E)-N-methyl-N-[4-[2-(6-methyl-2-pyridinyl)ethylsulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 513.64 g/mol, XLogP of 2.99, 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 is sourced from PubChem (CID 15049710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).