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

C23H27N3O4S — CID 53359813

IUPACN-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O4S/c1-2-22(27)25-20-13-16-26(17-14-20)31(29,30)21-10-8-19(9-11-21)23(28)24-15-12-18-6-4-3-5-7-18/h2-11,20H,1,12-17H2,(H,24,28)(H,25,27)
InChIKeyWZJJPWFLFPNPFQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.11
Rot. Bonds8

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

N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 53359813) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID53359813
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O4S/c1-2-22(27)25-20-13-16-26(17-14-20)31(29,30)21-10-8-19(9-11-21)23(28)24-15-12-18-6-4-3-5-7-18/h2-11,20H,1,12-17H2,(H,24,28)(H,25,27)
InChIKeyWZJJPWFLFPNPFQ-UHFFFAOYSA-N
XLogP2.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.11
H-Bond Donors ≤ 52
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-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 53359813) is N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is WZJJPWFLFPNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-22(27)25-20-13-16-26(17-14-20)31(29,30)21-10-8-19(9-11-21)23(28)24-15-12-18-6-4-3-5-7-18/h2-11,20H,1,12-17H2,(H,24,28)(H,25,27).
What are the key properties of N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 53359813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).