N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

C24H29N3O4S — CID 71453044

IUPACN-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-2-23(28)26-21-14-17-27(18-15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13,21H,1,6,9,14-18H2,(H,25,29)(H,26,28)
InChIKeyPYIXMQASMNXJMU-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.50
Rot. Bonds9

About N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide

N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71453044) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71453044
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-2-23(28)26-21-14-17-27(18-15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13,21H,1,6,9,14-18H2,(H,25,29)(H,26,28)
InChIKeyPYIXMQASMNXJMU-UHFFFAOYSA-N
XLogP2.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71453044) is N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)CC1.
What is the InChIKey of N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is PYIXMQASMNXJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-23(28)26-21-14-17-27(18-15-21)32(30,31)22-12-10-20(11-13-22)24(29)25-16-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13,21H,1,6,9,14-18H2,(H,25,29)(H,26,28).
What are the key properties of N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71453044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).