(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone

C20H22ClN3O3S — CID 34660750

IUPAC(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C20H22ClN3O3S/c21-19-14-17(7-8-22-19)20(25)23-9-11-24(12-10-23)28(26,27)18-6-5-15-3-1-2-4-16(15)13-18/h5-8,13-14H,1-4,9-12H2
InChIKeyJFKCZDMVUZQJNI-UHFFFAOYSA-N
MW419.93 g/mol
LogP2.76
Rot. Bonds3

About (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone

(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 34660750) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID34660750
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C20H22ClN3O3S/c21-19-14-17(7-8-22-19)20(25)23-9-11-24(12-10-23)28(26,27)18-6-5-15-3-1-2-4-16(15)13-18/h5-8,13-14H,1-4,9-12H2
InChIKeyJFKCZDMVUZQJNI-UHFFFAOYSA-N
XLogP2.76
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 52.76
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

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 34182939
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
(2-chloro-4-pyridinyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 32694457
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9326993
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110805388
quinolin-5-yl-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 26000710
(2-chloro-4-pyridinyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 32695876
azetidin-1-yl-(2-chloro-4-pyridinyl)methanone
CID 58113908
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 24601965
(2-chloro-4-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38120168

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone (CID 34660750) is (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is JFKCZDMVUZQJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c21-19-14-17(7-8-22-19)20(25)23-9-11-24(12-10-23)28(26,27)18-6-5-15-3-1-2-4-16(15)13-18/h5-8,13-14H,1-4,9-12H2.
What are the key properties of (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone?
(2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 419.93 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 34660750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).