1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C20H26N2O5S — CID 1122390

IUPAC1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C20H26N2O5S/c1-25-18-10-9-16(19(26-2)20(18)27-3)15-21-11-13-22(14-12-21)28(23,24)17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3
InChIKeyLQIGVZWRPLNAIT-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.22
Rot. Bonds7

About 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 1122390) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID1122390
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C20H26N2O5S/c1-25-18-10-9-16(19(26-2)20(18)27-3)15-21-11-13-22(14-12-21)28(23,24)17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3
InChIKeyLQIGVZWRPLNAIT-UHFFFAOYSA-N
XLogP2.22
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Trimetazidine
CID 21109
N-hydroxy-2-[(4-methoxybenzene)[(3,4,5-trimethoxyphenyl)methyl]sulfonamido]acetamide
CID 10670761
1-(3,5-Dimethoxy-benzyl)-4-(2,3-dimethoxy-benzyl)-piperazine
CID 1222695
CID 652054
CID 652054
1-(4-Fluoro-benzenesulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
CID 654397
6,7-Dimethoxy-2-(4-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
CID 1072691
1-(3,4-Dimethoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122329
1-(Benzenesulfonyl)-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122528
1-(4-Fluoro-benzenesulfonyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 2902777
Benzene-1,4-disulfonic acid 1-(cyclohexyl-methyl-amide) 4-[cyclohexyl-(3,4,5-trimethoxy-benzyl)-amide]
CID 3150735
[7-methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] sulfamate
CID 46201612
AC1Lgcg5
CID 792457

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 1122390) is 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is LQIGVZWRPLNAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-25-18-10-9-16(19(26-2)20(18)27-3)15-21-11-13-22(14-12-21)28(23,24)17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 406.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 1122390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).