(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

C29H33N3O5S2 — CID 6439385

IUPAC(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-31(29(33)17-10-23-8-13-27(14-9-23)38(2,34)35)26-11-15-28(16-12-26)39(36,37)30-25-18-20-32(21-19-25)22-24-6-4-3-5-7-24/h3-17,25,30H,18-22H2,1-2H3/b17-10+
InChIKeyGLLQEDWASQJONE-LICLKQGHSA-N
MW567.73 g/mol
LogP3.71
Rot. Bonds9

About (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide

(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 6439385) has the molecular formula C29H33N3O5S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID6439385
Molecular FormulaC29H33N3O5S2
Molecular Weight567.73 g/mol
Exact Mass567.19
IUPAC Name(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O5S2/c1-31(29(33)17-10-23-8-13-27(14-9-23)38(2,34)35)26-11-15-28(16-12-26)39(36,37)30-25-18-20-32(21-19-25)22-24-6-4-3-5-7-24/h3-17,25,30H,18-22H2,1-2H3/b17-10+
InChIKeyGLLQEDWASQJONE-LICLKQGHSA-N
XLogP3.71
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.71
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-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide (CID 6439385) is (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is GLLQEDWASQJONE-LICLKQGHSA-N. The full InChI is InChI=1S/C29H33N3O5S2/c1-31(29(33)17-10-23-8-13-27(14-9-23)38(2,34)35)26-11-15-28(16-12-26)39(36,37)30-25-18-20-32(21-19-25)22-24-6-4-3-5-7-24/h3-17,25,30H,18-22H2,1-2H3/b17-10+.
What are the key properties of (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 567.73 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(1-benzylpiperidin-4-yl)sulfamoyl]phenyl]-N-methyl-3-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6439385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).