(6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

C17H18ClN3O3S — CID 2104221

IUPAC(6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C17H18ClN3O3S/c1-13-2-5-15(6-3-13)25(23,24)21-10-8-20(9-11-21)17(22)14-4-7-16(18)19-12-14/h2-7,12H,8-11H2,1H3
InChIKeyXGXYVJKZYHBLAE-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.19
Rot. Bonds3

About (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone

(6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 2104221) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID2104221
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name(6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1
InChIInChI=1S/C17H18ClN3O3S/c1-13-2-5-15(6-3-13)25(23,24)21-10-8-20(9-11-21)17(22)14-4-7-16(18)19-12-14/h2-7,12H,8-11H2,1H3
InChIKeyXGXYVJKZYHBLAE-UHFFFAOYSA-N
XLogP2.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Chmfl-PI4K-127
CID 141754964
Pyridine amide, 15
CID 11989744
Pyridine amide, 24
CID 44236992
(4-Propylsulfonylpiperazin-1-yl)-pyridin-3-ylmethanone
CID 719649
Cnv-2197944
CID 44595848
6-chloro-N-(4-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 2121872
2-chloro-N-[(4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 3361061
6-Methyl-N-[2-(toluene-4-sulfonylamino)-ethyl]-nicotinamide
CID 6498635
1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 649951
(4-Naphthalen-2-ylsulfonylpiperazin-1-yl)-pyridin-3-ylmethanone
CID 1151521
6-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-pyridinecarboxamide
CID 4875182
6-chloro-N-{3-[(4-chlorophenyl)sulfamoyl]phenyl}pyridine-3-carboxamide
CID 5082311

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 2104221) is (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is XGXYVJKZYHBLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-13-2-5-15(6-3-13)25(23,24)21-10-8-20(9-11-21)17(22)14-4-7-16(18)19-12-14/h2-7,12H,8-11H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 379.87 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 2104221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).