3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide

C23H31N3O3S — CID 94078447

IUPAC3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1C
InChIInChI=1S/C23H31N3O3S/c1-18-9-10-22(15-19(18)2)30(28,29)26(16-20(3)21-7-5-4-6-8-21)17-23(27)25-13-11-24-12-14-25/h4-10,15,20,24H,11-14,16-17H2,1-3H3/t20-/m1/s1
InChIKeyAYZCJADRPTUTPT-HXUWFJFHSA-N
MW429.59 g/mol
LogP2.53
Rot. Bonds7

About 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide

3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide (PubChem CID 94078447) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
PubChem CID94078447
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1C
InChIInChI=1S/C23H31N3O3S/c1-18-9-10-22(15-19(18)2)30(28,29)26(16-20(3)21-7-5-4-6-8-21)17-23(27)25-13-11-24-12-14-25/h4-10,15,20,24H,11-14,16-17H2,1-3H3/t20-/m1/s1
InChIKeyAYZCJADRPTUTPT-HXUWFJFHSA-N
XLogP2.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501993
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934301
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 50775862
3-chloro-4-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 92501795
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide
CID 146056567
2,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056559
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide (CID 94078447) is 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
The InChIKey is AYZCJADRPTUTPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-18-9-10-22(15-19(18)2)30(28,29)26(16-20(3)21-7-5-4-6-8-21)17-23(27)25-13-11-24-12-14-25/h4-10,15,20,24H,11-14,16-17H2,1-3H3/t20-/m1/s1.
What are the key properties of 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide?
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide has a molecular weight of 429.59 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 94078447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).