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

C24H29N3O4S — CID 71461965

IUPACN-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-3-23(28)25-21-14-17-27(18-15-21)32(30,31)22-11-9-20(10-12-22)24(29)26(2)16-13-19-7-5-4-6-8-19/h3-12,21H,1,13-18H2,2H3,(H,25,28)
InChIKeyUHPYSFXJDFAIFN-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.46
Rot. Bonds8

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

N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (PubChem CID 71461965) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
PubChem CID71461965
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1
InChIInChI=1S/C24H29N3O4S/c1-3-23(28)25-21-14-17-27(18-15-21)32(30,31)22-11-9-20(10-12-22)24(29)26(2)16-13-19-7-5-4-6-8-19/h3-12,21H,1,13-18H2,2H3,(H,25,28)
InChIKeyUHPYSFXJDFAIFN-UHFFFAOYSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.46
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-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide (CID 71461965) is N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1.
What is the InChIKey of N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
The InChIKey is UHPYSFXJDFAIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-3-23(28)25-21-14-17-27(18-15-21)32(30,31)22-11-9-20(10-12-22)24(29)26(2)16-13-19-7-5-4-6-8-19/h3-12,21H,1,13-18H2,2H3,(H,25,28).
What are the key properties of N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide?
N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide has a molecular weight of 455.58 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 71461965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).