N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

C21H22ClFN2O4S — CID 98890350

IUPACN-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN2O4S/c1-29-20-8-3-16(22)14-15(20)2-9-21(26)25-12-10-18(11-13-25)24-30(27,28)19-6-4-17(23)5-7-19/h2-9,14,18,24H,10-13H2,1H3/b9-2+
InChIKeyRTNVJHGLVZMIJS-XNWCZRBMSA-N
MW452.94 g/mol
LogP3.47
Rot. Bonds6

About N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 98890350) has the molecular formula C21H22ClFN2O4S and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID98890350
Molecular FormulaC21H22ClFN2O4S
Molecular Weight452.94 g/mol
Exact Mass452.10
IUPAC NameN-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN2O4S/c1-29-20-8-3-16(22)14-15(20)2-9-21(26)25-12-10-18(11-13-25)24-30(27,28)19-6-4-17(23)5-7-19/h2-9,14,18,24H,10-13H2,1H3/b9-2+
InChIKeyRTNVJHGLVZMIJS-XNWCZRBMSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.47
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-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 98890350) is N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is COc1ccc(Cl)cc1/C=C/C(=O)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is RTNVJHGLVZMIJS-XNWCZRBMSA-N. The full InChI is InChI=1S/C21H22ClFN2O4S/c1-29-20-8-3-16(22)14-15(20)2-9-21(26)25-12-10-18(11-13-25)24-30(27,28)19-6-4-17(23)5-7-19/h2-9,14,18,24H,10-13H2,1H3/b9-2+.
What are the key properties of N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 452.94 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 98890350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).