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

C24H29N3O5S — CID 71456568

IUPACN-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3OC)cc2)CC1
InChIInChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)21-10-8-19(9-11-21)24(29)25-15-12-18-6-4-5-7-22(18)32-2/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
InChIKeyHCLYOGKTJZPRMX-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.12
Rot. Bonds9

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

N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71456568) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71456568
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3OC)cc2)CC1
InChIInChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)21-10-8-19(9-11-21)24(29)25-15-12-18-6-4-5-7-22(18)32-2/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28)
InChIKeyHCLYOGKTJZPRMX-UHFFFAOYSA-N
XLogP2.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71456568) is N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3OC)cc2)CC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is HCLYOGKTJZPRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-3-23(28)26-20-13-16-27(17-14-20)33(30,31)21-10-8-19(9-11-21)24(29)25-15-12-18-6-4-5-7-22(18)32-2/h3-11,20H,1,12-17H2,2H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71456568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).