N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide

C26H28ClN3O4S — CID 126132968

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C26H28ClN3O4S/c1-20-8-9-21(27)18-25(20)28-14-16-29(17-15-28)26(31)19-30(35(2,32)33)22-10-12-24(13-11-22)34-23-6-4-3-5-7-23/h3-13,18H,14-17,19H2,1-2H3
InChIKeyMELBXJUNOWCEAX-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.56
Rot. Bonds7

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide (PubChem CID 126132968) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide
PubChem CID126132968
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C26H28ClN3O4S/c1-20-8-9-21(27)18-25(20)28-14-16-29(17-15-28)26(31)19-30(35(2,32)33)22-10-12-24(13-11-22)34-23-6-4-3-5-7-23/h3-13,18H,14-17,19H2,1-2H3
InChIKeyMELBXJUNOWCEAX-UHFFFAOYSA-N
XLogP4.56
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30268974
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-(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-fluorophenyl)benzenesulfonamide
CID 126125669
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 43888534
N-(4-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1145292
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[N-(dimethylsulfamoyl)-4-fluoroanilino]ethanone
CID 50807994
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 43888578
N-(5-chloro-2-methoxyphenyl)-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126120362
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30269019
1-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 2928967
N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide (CID 126132968) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide?
The InChIKey is MELBXJUNOWCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-20-8-9-21(27)18-25(20)28-14-16-29(17-15-28)26(31)19-30(35(2,32)33)22-10-12-24(13-11-22)34-23-6-4-3-5-7-23/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide has a molecular weight of 514.05 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide is sourced from PubChem (CID 126132968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).