[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C29H34N4O4S — CID 43920571

IUPAC[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C29H34N4O4S/c1-37-28-10-6-5-9-27(28)31-17-19-32(20-18-31)29(34)25-13-11-24(12-14-25)23-30-15-21-33(22-16-30)38(35,36)26-7-3-2-4-8-26/h2-14H,15-23H2,1H3
InChIKeyYYDBWQATUPQQNM-UHFFFAOYSA-N
MW534.68 g/mol
LogP3.16
Rot. Bonds7

About [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 43920571) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID43920571
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C29H34N4O4S/c1-37-28-10-6-5-9-27(28)31-17-19-32(20-18-31)29(34)25-13-11-24(12-14-25)23-30-15-21-33(22-16-30)38(35,36)26-7-3-2-4-8-26/h2-14H,15-23H2,1H3
InChIKeyYYDBWQATUPQQNM-UHFFFAOYSA-N
XLogP3.16
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methanone
CID 92685521
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 43922439
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482
N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 71040307
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 43920571) is [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is YYDBWQATUPQQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-37-28-10-6-5-9-27(28)31-17-19-32(20-18-31)29(34)25-13-11-24(12-14-25)23-30-15-21-33(22-16-30)38(35,36)26-7-3-2-4-8-26/h2-14H,15-23H2,1H3.
What are the key properties of [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 534.68 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43920571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).