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

C26H29N3O5S2 — CID 15049711

IUPAC(E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCc1cccc(CCN(C)S(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C26H29N3O5S2/c1-20-6-5-7-22(27-20)18-19-28(2)36(33,34)25-15-11-23(12-16-25)29(3)26(30)17-10-21-8-13-24(14-9-21)35(4,31)32/h5-17H,18-19H2,1-4H3/b17-10+
InChIKeyFRUYPQAYDBVMMC-LICLKQGHSA-N
MW527.67 g/mol
LogP3.33
Rot. Bonds9

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

(E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 15049711) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID15049711
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name(E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCc1cccc(CCN(C)S(=O)(=O)c2ccc(N(C)C(=O)/C=C/c3ccc(S(C)(=O)=O)cc3)cc2)n1
InChIInChI=1S/C26H29N3O5S2/c1-20-6-5-7-22(27-20)18-19-28(2)36(33,34)25-15-11-23(12-16-25)29(3)26(30)17-10-21-8-13-24(14-9-21)35(4,31)32/h5-17H,18-19H2,1-4H3/b17-10+
InChIKeyFRUYPQAYDBVMMC-LICLKQGHSA-N
XLogP3.33
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.33
H-Bond Donors ≤ 50
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-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 15049711) is (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is Cc1cccc(CCN(C)S(=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-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is FRUYPQAYDBVMMC-LICLKQGHSA-N. The full InChI is InChI=1S/C26H29N3O5S2/c1-20-6-5-7-22(27-20)18-19-28(2)36(33,34)25-15-11-23(12-16-25)29(3)26(30)17-10-21-8-13-24(14-9-21)35(4,31)32/h5-17H,18-19H2,1-4H3/b17-10+.
What are the key properties of (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 527.67 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[4-[methyl-[2-(6-methyl-2-pyridinyl)ethyl]sulfamoyl]phenyl]-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 15049711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).