1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine

C16H21ClN4O2S — CID 6466144

IUPAC1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1nn(C)cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN4O2S/c1-13-16(12-19(2)18-13)24(22,23)21-8-6-20(7-9-21)11-14-4-3-5-15(17)10-14/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyLGABAPVAVYATCR-UHFFFAOYSA-N
MW368.89 g/mol
LogP1.89
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine

1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine (PubChem CID 6466144) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
PubChem CID6466144
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
SMILESCc1nn(C)cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN4O2S/c1-13-16(12-19(2)18-13)24(22,23)21-8-6-20(7-9-21)11-14-4-3-5-15(17)10-14/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyLGABAPVAVYATCR-UHFFFAOYSA-N
XLogP1.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine (CID 6466144) is 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine is Cc1nn(C)cc1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
The InChIKey is LGABAPVAVYATCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-13-16(12-19(2)18-13)24(22,23)21-8-6-20(7-9-21)11-14-4-3-5-15(17)10-14/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine?
1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine has a molecular weight of 368.89 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine is sourced from PubChem (CID 6466144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).