N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C19H22FN3O3S — CID 1316232

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H22FN3O3S/c1-15-2-8-18(9-3-15)27(25,26)21-14-19(24)23-12-10-22(11-13-23)17-6-4-16(20)5-7-17/h2-9,21H,10-14H2,1H3
InChIKeySTDWONURZFEZKF-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.76
Rot. Bonds5

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 1316232) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID1316232
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H22FN3O3S/c1-15-2-8-18(9-3-15)27(25,26)21-14-19(24)23-12-10-22(11-13-23)17-6-4-16(20)5-7-17/h2-9,21H,10-14H2,1H3
InChIKeySTDWONURZFEZKF-UHFFFAOYSA-N
XLogP1.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 1316232) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is STDWONURZFEZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-15-2-8-18(9-3-15)27(25,26)21-14-19(24)23-12-10-22(11-13-23)17-6-4-16(20)5-7-17/h2-9,21H,10-14H2,1H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1316232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).