N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C21H27N3O4S — CID 982244

IUPACN-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-28-20-10-8-19(9-11-20)22-12-14-23(15-13-22)21(25)17-24(29(2,26)27)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3
InChIKeyXKSLUDZREZHECQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.81
Rot. Bonds7

About N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 982244) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID982244
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-28-20-10-8-19(9-11-20)22-12-14-23(15-13-22)21(25)17-24(29(2,26)27)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3
InChIKeyXKSLUDZREZHECQ-UHFFFAOYSA-N
XLogP1.81
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 982244) is N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is XKSLUDZREZHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-28-20-10-8-19(9-11-20)22-12-14-23(15-13-22)21(25)17-24(29(2,26)27)16-18-6-4-3-5-7-18/h3-11H,12-17H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 982244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).