N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide

C27H30FN3O4S — CID 30131376

IUPACN-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-36(33,34)31(20-23-9-5-6-10-26(23)28)24-11-13-25(14-12-24)35-21-27(32)30-17-15-29(16-18-30)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3
InChIKeyDYOUNEICJUPWRU-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.52
Rot. Bonds9

About N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide

N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide (PubChem CID 30131376) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
PubChem CID30131376
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC NameN-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-36(33,34)31(20-23-9-5-6-10-26(23)28)24-11-13-25(14-12-24)35-21-27(32)30-17-15-29(16-18-30)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3
InChIKeyDYOUNEICJUPWRU-UHFFFAOYSA-N
XLogP3.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129117
N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888664
N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129081
N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 3667650
N-ethyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131058
2-(4-chlorophenoxy)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412047
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]-2-phenoxyethanone
CID 110602312
N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131464
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(1-phenylethyl)acetamide
CID 43888656
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate
CID 30130897
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30131113

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide (CID 30131376) is N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide?
The InChIKey is DYOUNEICJUPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-36(33,34)31(20-23-9-5-6-10-26(23)28)24-11-13-25(14-12-24)35-21-27(32)30-17-15-29(16-18-30)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3.
What are the key properties of N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide?
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide has a molecular weight of 511.62 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 30131376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).