N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide

C27H30ClN3O4S — CID 30129081

IUPACN-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C27H30ClN3O4S/c1-21-8-9-23(28)18-26(21)29-14-16-30(17-15-29)27(32)20-35-25-12-10-24(11-13-25)31(36(2,33)34)19-22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyPEYSGYGDDXUNGQ-UHFFFAOYSA-N
MW528.07 g/mol
LogP4.34
Rot. Bonds8

About N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide

N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide (PubChem CID 30129081) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
PubChem CID30129081
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC NameN-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C27H30ClN3O4S/c1-21-8-9-23(28)18-26(21)29-14-16-30(17-15-29)27(32)20-35-25-12-10-24(11-13-25)31(36(2,33)34)19-22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3
InChIKeyPEYSGYGDDXUNGQ-UHFFFAOYSA-N
XLogP4.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 43888534
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 43888578
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 126132968
N-benzyl-N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129117
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375502
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30268974
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30131376
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)methanesulfonamide
CID 126155523
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(2,5-dichlorophenyl)acetamide
CID 30128942
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide (CID 30129081) is N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
The InChIKey is PEYSGYGDDXUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-21-8-9-23(28)18-26(21)29-14-16-30(17-15-29)27(32)20-35-25-12-10-24(11-13-25)31(36(2,33)34)19-22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3.
What are the key properties of N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide?
N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide has a molecular weight of 528.07 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 30129081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).