3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C23H38N4O3S — CID 98746970

IUPAC3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@H]2C)cc1C
InChIInChI=1S/C23H38N4O3S/c1-19-7-8-22(18-20(19)2)31(29,30)27(17-16-25-12-5-4-6-21(25)3)13-9-23(28)26-14-10-24-11-15-26/h7-8,18,21,24H,4-6,9-17H2,1-3H3/t21-/m1/s1
InChIKeyMONVDJVZLAKMNR-OAQYLSRUSA-N
MW450.65 g/mol
LogP1.99
Rot. Bonds8

About 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 98746970) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID98746970
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Name3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@H]2C)cc1C
InChIInChI=1S/C23H38N4O3S/c1-19-7-8-22(18-20(19)2)31(29,30)27(17-16-25-12-5-4-6-21(25)3)13-9-23(28)26-14-10-24-11-15-26/h7-8,18,21,24H,4-6,9-17H2,1-3H3/t21-/m1/s1
InChIKeyMONVDJVZLAKMNR-OAQYLSRUSA-N
XLogP1.99
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074165
3-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056759
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-(2,6-dimethylpiperidin-1-yl)ethyl]-3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776219
3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056719
3,4-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056782
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98698054
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-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776578
4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 92503869
N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058832

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 98746970) is 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@H]2C)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is MONVDJVZLAKMNR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-19-7-8-22(18-20(19)2)31(29,30)27(17-16-25-12-5-4-6-21(25)3)13-9-23(28)26-14-10-24-11-15-26/h7-8,18,21,24H,4-6,9-17H2,1-3H3/t21-/m1/s1.
What are the key properties of 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 450.65 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 98746970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).