N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

C30H35N3O4S — CID 25162881

IUPACN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCCC2)c1
InChIInChI=1S/C30H35N3O4S/c1-3-19-33(26-12-6-4-7-13-26)38(35,36)28-14-10-11-25(22-28)30(34)31-23-29(32-20-8-5-9-21-32)24-15-17-27(37-2)18-16-24/h3-4,6-7,10-18,22,29H,1,5,8-9,19-21,23H2,2H3,(H,31,34)
InChIKeyTYPXMHPYLJAKBQ-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.03
Rot. Bonds11

About N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 25162881) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
PubChem CID25162881
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCCC2)c1
InChIInChI=1S/C30H35N3O4S/c1-3-19-33(26-12-6-4-7-13-26)38(35,36)28-14-10-11-25(22-28)30(34)31-23-29(32-20-8-5-9-21-32)24-15-17-27(37-2)18-16-24/h3-4,6-7,10-18,22,29H,1,5,8-9,19-21,23H2,2H3,(H,31,34)
InChIKeyTYPXMHPYLJAKBQ-UHFFFAOYSA-N
XLogP5.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (CID 25162881) is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(c2ccc(OC)cc2)N2CCCCC2)c1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The InChIKey is TYPXMHPYLJAKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-3-19-33(26-12-6-4-7-13-26)38(35,36)28-14-10-11-25(22-28)30(34)31-23-29(32-20-8-5-9-21-32)24-15-17-27(37-2)18-16-24/h3-4,6-7,10-18,22,29H,1,5,8-9,19-21,23H2,2H3,(H,31,34).
What are the key properties of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 533.69 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 25162881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).