[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone

C21H27N3O3S — CID 16609669

IUPAC[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)n3cccc/c3=N\C(C)C)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16(2)22-20-6-4-5-13-24(20)21(25)18-11-14-23(15-12-18)28(26,27)19-9-7-17(3)8-10-19/h4-10,13,16,18H,11-12,14-15H2,1-3H3/b22-20+
InChIKeyHJZBLMVPBLKANY-LSDHQDQOSA-N
MW401.53 g/mol
LogP2.85
Rot. Bonds4

About [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone

[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone (PubChem CID 16609669) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
PubChem CID16609669
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)n3cccc/c3=N\C(C)C)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16(2)22-20-6-4-5-13-24(20)21(25)18-11-14-23(15-12-18)28(26,27)19-9-7-17(3)8-10-19/h4-10,13,16,18H,11-12,14-15H2,1-3H3/b22-20+
InChIKeyHJZBLMVPBLKANY-LSDHQDQOSA-N
XLogP2.85
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone (CID 16609669) is [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)n3cccc/c3=N\C(C)C)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
The InChIKey is HJZBLMVPBLKANY-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16(2)22-20-6-4-5-13-24(20)21(25)18-11-14-23(15-12-18)28(26,27)19-9-7-17(3)8-10-19/h4-10,13,16,18H,11-12,14-15H2,1-3H3/b22-20+.
What are the key properties of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone?
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone has a molecular weight of 401.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(2-propan-2-ylimino-1-pyridinyl)methanone is sourced from PubChem (CID 16609669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).