N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide

C17H28N3O3S+ — CID 6964825

IUPACN-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
SMILESCC(C)c1ccc(N(CC(=O)N2CC[NH+](C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H27N3O3S/c1-14(2)15-5-7-16(8-6-15)20(24(4,22)23)13-17(21)19-11-9-18(3)10-12-19/h5-8,14H,9-13H2,1-4H3/p+1
InChIKeyKXYRYPMMWFNILO-UHFFFAOYSA-O
MW354.50 g/mol
LogP-0.07
Rot. Bonds5

About N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide

N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide (PubChem CID 6964825) has the molecular formula C17H28N3O3S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
PubChem CID6964825
Molecular FormulaC17H28N3O3S+
Molecular Weight354.50 g/mol
Exact Mass354.18
IUPAC NameN-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
SMILESCC(C)c1ccc(N(CC(=O)N2CC[NH+](C)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H27N3O3S/c1-14(2)15-5-7-16(8-6-15)20(24(4,22)23)13-17(21)19-11-9-18(3)10-12-19/h5-8,14H,9-13H2,1-4H3/p+1
InChIKeyKXYRYPMMWFNILO-UHFFFAOYSA-O
XLogP-0.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 7457052
N-(3,5-dichlorophenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 6964836
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 1135728
N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 2234575
ethyl 2-(N-methylsulfonyl-4-propan-2-ylanilino)acetate
CID 50893587
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N-[4-(diethylamino)phenyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156219
N-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(diethylamino)phenyl]methanesulfonamide
CID 113156241
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000480
N-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113156111
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30272318
N-(4-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1145292

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide (CID 6964825) is N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide is CC(C)c1ccc(N(CC(=O)N2CC[NH+](C)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
The InChIKey is KXYRYPMMWFNILO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3O3S/c1-14(2)15-5-7-16(8-6-15)20(24(4,22)23)13-17(21)19-11-9-18(3)10-12-19/h5-8,14H,9-13H2,1-4H3/p+1.
What are the key properties of N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide?
N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide has a molecular weight of 354.50 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide is sourced from PubChem (CID 6964825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).