N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide

C23H32N3O3S+ — CID 9167772

IUPACN,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-18-6-5-7-21(14-18)16-25-10-12-26(13-11-25)23(27)17-24(4)30(28,29)22-15-19(2)8-9-20(22)3/h5-9,14-15H,10-13,16-17H2,1-4H3/p+1
InChIKeyCGGIOTRVOWGBHN-UHFFFAOYSA-O
MW430.59 g/mol
LogP1.16
Rot. Bonds6

About N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide

N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 9167772) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID9167772
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC NameN,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-18-6-5-7-21(14-18)16-25-10-12-26(13-11-25)23(27)17-24(4)30(28,29)22-15-19(2)8-9-20(22)3/h5-9,14-15H,10-13,16-17H2,1-4H3/p+1
InChIKeyCGGIOTRVOWGBHN-UHFFFAOYSA-O
XLogP1.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 9167729
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
CID 100781113
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
(3S)-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9167076
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568
5-bromo-N,2-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967382
[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558610
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642

Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide (CID 9167772) is N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1cccc(C[NH+]2CCN(C(=O)CN(C)S(=O)(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is CGGIOTRVOWGBHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-18-6-5-7-21(14-18)16-25-10-12-26(13-11-25)23(27)17-24(4)30(28,29)22-15-19(2)8-9-20(22)3/h5-9,14-15H,10-13,16-17H2,1-4H3/p+1.
What are the key properties of N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide?
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 430.59 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 9167772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).