1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine

C12H17ClN2O3S — CID 644637

IUPAC1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-11(13)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMMEWHKIYJKRKAX-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.28
Rot. Bonds3

About 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine

1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine (PubChem CID 644637) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine
PubChem CID644637
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-11(13)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3
InChIKeyMMEWHKIYJKRKAX-UHFFFAOYSA-N
XLogP1.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine (CID 644637) is 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine is COc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine?
The InChIKey is MMEWHKIYJKRKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-11(13)12(9-10)18-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine?
1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine has a molecular weight of 304.80 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)sulfonyl-4-methylpiperazine is sourced from PubChem (CID 644637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).