N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide

C22H29N3O3S — CID 1145374

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H29N3O3S/c1-18-9-10-21(15-19(18)2)25(29(3,27)28)17-22(26)24-13-11-23(12-14-24)16-20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyCOTOEQXOYKHTKI-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.41
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide (PubChem CID 1145374) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide
PubChem CID1145374
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C22H29N3O3S/c1-18-9-10-21(15-19(18)2)25(29(3,27)28)17-22(26)24-13-11-23(12-14-24)16-20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyCOTOEQXOYKHTKI-UHFFFAOYSA-N
XLogP2.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 999998
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
CID 815970
N-(4-Isopropyl-phenyl)-N-(2-morpholin-4-yl-2-oxo-ethyl)-methanesulfonamide
CID 846512
2-(4-fluoro-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 846944
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
CID 1000778
N-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-N-m-tolyl-methanesulfonamide
CID 1076842
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-o-tolyl-methanesulfonamide
CID 2898569
N-(1-Methyl-2-oxo-2-pyrrolidin-1-yl-ethyl)-N-p-tolyl-methanesulfonamide
CID 3158631

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide (CID 1145374) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide is Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide?
The InChIKey is COTOEQXOYKHTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18-9-10-21(15-19(18)2)25(29(3,27)28)17-22(26)24-13-11-23(12-14-24)16-20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 1145374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).