(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

C18H19ClN2O4S — CID 1147959

IUPAC(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-25-16-5-7-17(8-6-16)26(23,24)21-11-9-20(10-12-21)18(22)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3
InChIKeyXJRFZFZDSUKTJH-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.50
Rot. Bonds4

About (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone

(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 1147959) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID1147959
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O4S/c1-25-16-5-7-17(8-6-16)26(23,24)21-11-9-20(10-12-21)18(22)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3
InChIKeyXJRFZFZDSUKTJH-UHFFFAOYSA-N
XLogP2.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone (CID 1147959) is (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is XJRFZFZDSUKTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-25-16-5-7-17(8-6-16)26(23,24)21-11-9-20(10-12-21)18(22)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 394.88 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 1147959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).