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

C27H29Cl2N3O4S — CID 43888534

IUPACN-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C27H29Cl2N3O4S/c1-20-3-6-23(29)17-26(20)30-13-15-31(16-14-30)27(33)19-36-25-11-9-24(10-12-25)32(37(2,34)35)18-21-4-7-22(28)8-5-21/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyZPYBLULWVDKWKI-UHFFFAOYSA-N
MW562.52 g/mol
LogP5.00
Rot. Bonds8

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

N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide (PubChem CID 43888534) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
PubChem CID43888534
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC NameN-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C27H29Cl2N3O4S/c1-20-3-6-23(29)17-26(20)30-13-15-31(16-14-30)27(33)19-36-25-11-9-24(10-12-25)32(37(2,34)35)18-21-4-7-22(28)8-5-21/h3-12,17H,13-16,18-19H2,1-2H3
InChIKeyZPYBLULWVDKWKI-UHFFFAOYSA-N
XLogP5.00
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 55.00
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-fluorophenyl)methyl]methanesulfonamide
CID 43888578
N-benzyl-N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129081
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 126132968
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30268974
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
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
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 126204977
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373380
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30129821

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide (CID 43888534) is N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
The InChIKey is ZPYBLULWVDKWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-20-3-6-23(29)17-26(20)30-13-15-31(16-14-30)27(33)19-36-25-11-9-24(10-12-25)32(37(2,34)35)18-21-4-7-22(28)8-5-21/h3-12,17H,13-16,18-19H2,1-2H3.
What are the key properties of N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide?
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide has a molecular weight of 562.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 43888534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).