N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide

C31H33N3O2S — CID 1106178

IUPACN-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C31H33N3O2S/c35-37(36,29-19-11-4-12-20-29)32-25-30(26-13-5-1-6-14-26)33-21-23-34(24-22-33)31(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,30-32H,21-25H2/t30-/m1/s1
InChIKeyMCXFSFRZQCPALQ-SSEXGKCCSA-N
MW511.69 g/mol
LogP5.11
Rot. Bonds9

About N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide

N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 1106178) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID1106178
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC NameN-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C31H33N3O2S/c35-37(36,29-19-11-4-12-20-29)32-25-30(26-13-5-1-6-14-26)33-21-23-34(24-22-33)31(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,30-32H,21-25H2/t30-/m1/s1
InChIKeyMCXFSFRZQCPALQ-SSEXGKCCSA-N
XLogP5.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-morpholin-4-yl-2-phenylethyl]benzenesulfonamide
CID 746168
4-chloro-N-[(2S)-2-[4-[(1S)-2-[(4-chlorophenyl)sulfonylamino]-1-phenylethyl]piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 7067570
N-[2-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 23604903
N-[2-(4-benzylsulfonylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4830143
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
3-chloro-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 112503214
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 92669835
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 55559247

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide (CID 1106178) is N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide is O=S(=O)(NC[C@H](c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is MCXFSFRZQCPALQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H33N3O2S/c35-37(36,29-19-11-4-12-20-29)32-25-30(26-13-5-1-6-14-26)33-21-23-34(24-22-33)31(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,30-32H,21-25H2/t30-/m1/s1.
What are the key properties of N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide?
N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 511.69 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-benzhydrylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 1106178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).