2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C24H40N4O3S — CID 94074165

IUPAC2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C24H40N4O3S/c1-19-17-21(3)23(18-20(19)2)32(30,31)28(16-15-26-11-6-5-7-22(26)4)12-8-24(29)27-13-9-25-10-14-27/h17-18,22,25H,5-16H2,1-4H3/t22-/m0/s1
InChIKeyDYDWRZKRUIZTCX-QFIPXVFZSA-N
MW464.68 g/mol
LogP2.30
Rot. Bonds8

About 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 94074165) has the molecular formula C24H40N4O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID94074165
Molecular FormulaC24H40N4O3S
Molecular Weight464.68 g/mol
Exact Mass464.28
IUPAC Name2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C24H40N4O3S/c1-19-17-21(3)23(18-20(19)2)32(30,31)28(16-15-26-11-6-5-7-22(26)4)12-8-24(29)27-13-9-25-10-14-27/h17-18,22,25H,5-16H2,1-4H3/t22-/m0/s1
InChIKeyDYDWRZKRUIZTCX-QFIPXVFZSA-N
XLogP2.30
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698054
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 92723611
3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056759
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746975
N-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 93056298
5-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146056750
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788524
3,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779591
4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056757
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 100893985
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776294

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 94074165) is 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is DYDWRZKRUIZTCX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H40N4O3S/c1-19-17-21(3)23(18-20(19)2)32(30,31)28(16-15-26-11-6-5-7-22(26)4)12-8-24(29)27-13-9-25-10-14-27/h17-18,22,25H,5-16H2,1-4H3/t22-/m0/s1.
What are the key properties of 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 464.68 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 94074165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).