4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

C21H36N4O4S2 — CID 92503869

IUPAC4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C21H36N4O4S2/c1-19-6-8-21(9-7-19)31(28,29)25(16-15-23-12-4-3-5-20(23)2)17-18-30(26,27)24-13-10-22-11-14-24/h6-9,20,22H,3-5,10-18H2,1-2H3/t20-/m1/s1
InChIKeyQJNSSBOPVLTGHG-HXUWFJFHSA-N
MW472.68 g/mol
LogP1.10
Rot. Bonds9

About 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 92503869) has the molecular formula C21H36N4O4S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID92503869
Molecular FormulaC21H36N4O4S2
Molecular Weight472.68 g/mol
Exact Mass472.22
IUPAC Name4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C21H36N4O4S2/c1-19-6-8-21(9-7-19)31(28,29)25(16-15-23-12-4-3-5-20(23)2)17-18-30(26,27)24-13-10-22-11-14-24/h6-9,20,22H,3-5,10-18H2,1-2H3/t20-/m1/s1
InChIKeyQJNSSBOPVLTGHG-HXUWFJFHSA-N
XLogP1.10
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090809
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 100893985
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
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
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-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
4-ethoxy-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056757
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061683
4-methoxy-N-[(4-methylphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 42708132
4-methoxy-N-(2-methoxyethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971352
2,4,5-trimethyl-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 94074165

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 92503869) is 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is QJNSSBOPVLTGHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H36N4O4S2/c1-19-6-8-21(9-7-19)31(28,29)25(16-15-23-12-4-3-5-20(23)2)17-18-30(26,27)24-13-10-22-11-14-24/h6-9,20,22H,3-5,10-18H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 472.68 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 92503869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).