N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide

C23H32N2O4S — CID 55674275

IUPACN-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCCc1oc2ccccc2c1/C=C/C(=O)N1CCC(NS(=O)(=O)CCC)CC1
InChIInChI=1S/C23H32N2O4S/c1-3-5-9-21-20(19-8-6-7-10-22(19)29-21)11-12-23(26)25-15-13-18(14-16-25)24-30(27,28)17-4-2/h6-8,10-12,18,24H,3-5,9,13-17H2,1-2H3/b12-11+
InChIKeyVVGYPLWYKOCURE-VAWYXSNFSA-N
MW432.59 g/mol
LogP4.11
Rot. Bonds9

About N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 55674275) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID55674275
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC NameN-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCCc1oc2ccccc2c1/C=C/C(=O)N1CCC(NS(=O)(=O)CCC)CC1
InChIInChI=1S/C23H32N2O4S/c1-3-5-9-21-20(19-8-6-7-10-22(19)29-21)11-12-23(26)25-15-13-18(14-16-25)24-30(27,28)17-4-2/h6-8,10-12,18,24H,3-5,9,13-17H2,1-2H3/b12-11+
InChIKeyVVGYPLWYKOCURE-VAWYXSNFSA-N
XLogP4.11
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide (CID 55674275) is N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide is CCCCc1oc2ccccc2c1/C=C/C(=O)N1CCC(NS(=O)(=O)CCC)CC1.
What is the InChIKey of N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is VVGYPLWYKOCURE-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-3-5-9-21-20(19-8-6-7-10-22(19)29-21)11-12-23(26)25-15-13-18(14-16-25)24-30(27,28)17-4-2/h6-8,10-12,18,24H,3-5,9,13-17H2,1-2H3/b12-11+.
What are the key properties of N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 432.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 55674275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).