(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine

C18H21ClN2O2S — CID 175257353

IUPAC(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CN(Cc2cccc(Cl)c2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21ClN2O2S/c1-15-13-20(14-16-6-5-7-17(19)12-16)10-11-21(15)24(22,23)18-8-3-2-4-9-18/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyDLMHANXKTPVQOY-HNNXBMFYSA-N
MW364.90 g/mol
LogP3.23
Rot. Bonds4

About (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine

(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine (PubChem CID 175257353) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
PubChem CID175257353
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
SMILESC[C@H]1CN(Cc2cccc(Cl)c2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21ClN2O2S/c1-15-13-20(14-16-6-5-7-17(19)12-16)10-11-21(15)24(22,23)18-8-3-2-4-9-18/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1
InChIKeyDLMHANXKTPVQOY-HNNXBMFYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 141177938
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 129398328
1-[2-(benzenesulfonyl)ethyl]-4-[(3-chlorophenyl)methyl]piperazine
CID 39746579
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409860
4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409840
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
(2S)-1-(3-chlorophenyl)sulfonyl-2-methylpiperazine
CID 82755471

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine (CID 175257353) is (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine is C[C@H]1CN(Cc2cccc(Cl)c2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine?
The InChIKey is DLMHANXKTPVQOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-15-13-20(14-16-6-5-7-17(19)12-16)10-11-21(15)24(22,23)18-8-3-2-4-9-18/h2-9,12,15H,10-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine?
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine has a molecular weight of 364.90 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 175257353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).