[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

C16H22ClN3O3S — CID 110305811

IUPAC[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H22ClN3O3S/c1-12-6-9-19(10-7-12)16(21)14-3-2-8-20(14)24(22,23)13-4-5-15(17)18-11-13/h4-5,11-12,14H,2-3,6-10H2,1H3/t14-/m0/s1
InChIKeyFATZHBVBCBAJGE-AWEZNQCLSA-N
MW371.89 g/mol
LogP2.15
Rot. Bonds3

About [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone

[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 110305811) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID110305811
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)nc2)CC1
InChIInChI=1S/C16H22ClN3O3S/c1-12-6-9-19(10-7-12)16(21)14-3-2-8-20(14)24(22,23)13-4-5-15(17)18-11-13/h4-5,11-12,14H,2-3,6-10H2,1H3/t14-/m0/s1
InChIKeyFATZHBVBCBAJGE-AWEZNQCLSA-N
XLogP2.15
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 110305811) is [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)nc2)CC1.
What is the InChIKey of [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is FATZHBVBCBAJGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-12-6-9-19(10-7-12)16(21)14-3-2-8-20(14)24(22,23)13-4-5-15(17)18-11-13/h4-5,11-12,14H,2-3,6-10H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 371.89 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 110305811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).