N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

C16H25N3O3S — CID 777820

IUPACN-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIInChI=1S/C16H25N3O3S/c1-13-6-5-7-14(2)16(13)19(23(4,21)22)12-15(20)18-10-8-17(3)9-11-18/h5-7H,8-12H2,1-4H3
InChIKeyMQWXTFCVMRUBFP-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.84
Rot. Bonds4

About N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 777820) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID777820
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O
InChIInChI=1S/C16H25N3O3S/c1-13-6-5-7-14(2)16(13)19(23(4,21)22)12-15(20)18-10-8-17(3)9-11-18/h5-7H,8-12H2,1-4H3
InChIKeyMQWXTFCVMRUBFP-UHFFFAOYSA-N
XLogP0.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (CID 777820) is N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is Cc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is MQWXTFCVMRUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13-6-5-7-14(2)16(13)19(23(4,21)22)12-15(20)18-10-8-17(3)9-11-18/h5-7H,8-12H2,1-4H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 777820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).