1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine

C20H26N2O3S — CID 28922005

IUPAC1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine
SMILESCOc1ccc([S@](=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1C
InChIInChI=1S/C20H26N2O3S/c1-16-18(24-2)9-10-19(20(16)25-3)26(23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3/t26-/m0/s1
InChIKeyBBOUBXORLZSKLJ-SANMLTNESA-N
MW374.51 g/mol
LogP2.85
Rot. Bonds6

About 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine

1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine (PubChem CID 28922005) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine
PubChem CID28922005
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine
SMILESCOc1ccc([S@](=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1C
InChIInChI=1S/C20H26N2O3S/c1-16-18(24-2)9-10-19(20(16)25-3)26(23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3/t26-/m0/s1
InChIKeyBBOUBXORLZSKLJ-SANMLTNESA-N
XLogP2.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(S)-(2-methoxynaphthalen-1-yl)sulfinyl]piperazine
CID 28921899
N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide
CID 142096275
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-(1-benzylpiperidin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148359
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2S)-1-(4-benzylpiperazin-1-yl)-2-(2-methoxy-4-methylphenoxy)propan-1-one
CID 7694660
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 1376874
1-benzyl-4-[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 13194422

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
The IUPAC name of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine (CID 28922005) is 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine is COc1ccc([S@](=O)N2CCN(Cc3ccccc3)CC2)c(OC)c1C.
What is the InChIKey of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
The InChIKey is BBOUBXORLZSKLJ-SANMLTNESA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-18(24-2)9-10-19(20(16)25-3)26(23)22-13-11-21(12-14-22)15-17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine?
1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine has a molecular weight of 374.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(S)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]piperazine is sourced from PubChem (CID 28922005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).