1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine

C18H21ClN2O3S — CID 1360786

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC(=CC=C3)Cl
InChIInChI=1S/C18H21ClN2O3S/c1-24-17-5-7-18(8-6-17)25(22,23)21-11-9-20(10-12-21)14-15-3-2-4-16(19)13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyFIILFJBXWCRCPA-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.00
Rot. Bonds5

About 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine

1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine (PubChem CID 1360786) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
PubChem CID1360786
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC(=CC=C3)Cl
InChIInChI=1S/C18H21ClN2O3S/c1-24-17-5-7-18(8-6-17)25(22,23)21-11-9-20(10-12-21)14-15-3-2-4-16(19)13-15/h2-8,13H,9-12,14H2,1H3
InChIKeyFIILFJBXWCRCPA-UHFFFAOYSA-N
XLogP3.00
TPSA58.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity509

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[(4-chlorophenyl)methyl](4-methoxybenzene)sulfonamido}-N-hydroxyacetamide
CID 9843079
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
{(2S)-2-(3-Chlorophenyl)-4-[4-(2-methoxyphenyl)piperidyl]butyl}methyl(phenylsulfonyl)amine
CID 478412
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
4-{2-[(5-Chloro-2-methoxybenzyl)amino]ethyl}benzenesulfonamide
CID 4723337
1-(2-Methoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122338
1-(4-Chloro-benzyl)-4-(4-methoxy-benzenesulfonyl)-piperazine
CID 651944
1-Benzyl-4-(2-methoxy-5-methyl-benzenesulfonyl)-piperazine
CID 654169
1-(3-Chlorobenzoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1147959
(4-Methoxyphenyl)(4-(phenylsulfonyl)piperazin-1-yl)methanethione
CID 2146185
ethyl 4-{N-benzyl-N-[(3-chloro-4-methoxyphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate
CID 2974846
1-(3-Fluoro-4-methoxy-benzenesulfonyl)-4-((E)-3-phenyl-allyl)-piperazine
CID 6501571

Frequently Asked Questions

What is the IUPAC name of 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine?
The IUPAC name of 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine (CID 1360786) is 1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine?
The canonical SMILES for 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine is COC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC3=CC(=CC=C3)Cl.
What is the InChIKey of 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine?
The InChIKey is FIILFJBXWCRCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-24-17-5-7-18(8-6-17)25(22,23)21-11-9-20(10-12-21)14-15-3-2-4-16(19)13-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine?
1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine has a molecular weight of 380.90 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Chlorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine is sourced from PubChem (CID 1360786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).