N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide

C27H33N3O2S — CID 66560058

IUPACN-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)CN2CCNC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H33N3O2S/c1-22-12-14-27(15-13-22)33(31,32)29-25(18-23-8-4-2-5-9-23)21-30-17-16-28-20-26(30)19-24-10-6-3-7-11-24/h2-15,25-26,28-29H,16-21H2,1H3/t25-,26-/m0/s1
InChIKeyOEYIXRAUUYBJQG-UIOOFZCWSA-N
MW463.65 g/mol
LogP3.40
Rot. Bonds9

About N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 66560058) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID66560058
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)CN2CCNC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H33N3O2S/c1-22-12-14-27(15-13-22)33(31,32)29-25(18-23-8-4-2-5-9-23)21-30-17-16-28-20-26(30)19-24-10-6-3-7-11-24/h2-15,25-26,28-29H,16-21H2,1H3/t25-,26-/m0/s1
InChIKeyOEYIXRAUUYBJQG-UIOOFZCWSA-N
XLogP3.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 66559792
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
2-benzyl-1-(2-methylsulfonylethyl)piperazine
CID 64846831
(2R)-2-benzyl-1-methylsulfonylpiperazine
CID 94990746
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309
N-[(2S)-1-(2,6-dibromophenyl)-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 165342128
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
CID 10809381

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide (CID 66560058) is N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)CN2CCNC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is OEYIXRAUUYBJQG-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-22-12-14-27(15-13-22)33(31,32)29-25(18-23-8-4-2-5-9-23)21-30-17-16-28-20-26(30)19-24-10-6-3-7-11-24/h2-15,25-26,28-29H,16-21H2,1H3/t25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 463.65 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-benzylpiperazin-1-yl]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66560058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).