1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine

C18H21ClN2O3S — CID 113077138

IUPAC1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-14-3-6-16(7-4-14)25(22,23)21-11-9-20(10-12-21)15-5-8-18(24-2)17(19)13-15/h3-8,13H,9-12H2,1-2H3
InChIKeyPZYVOUIAKQDBRW-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine

1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 113077138) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID113077138
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl
InChIInChI=1S/C18H21ClN2O3S/c1-14-3-6-16(7-4-14)25(22,23)21-11-9-20(10-12-21)15-5-8-18(24-2)17(19)13-15/h3-8,13H,9-12H2,1-2H3
InChIKeyPZYVOUIAKQDBRW-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113077144
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 90110466
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 16644819
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-butylsulfonyl-4-(3-chloro-4-methoxyphenyl)piperazine
CID 113077135
1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 1303338

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine (CID 113077138) is 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is PZYVOUIAKQDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-14-3-6-16(7-4-14)25(22,23)21-11-9-20(10-12-21)15-5-8-18(24-2)17(19)13-15/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 380.90 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 113077138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).