4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile

C20H24N4O2S — CID 166562128

IUPAC4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
SMILES[H]N=S(=O)(CC1CCN(c2c(C#N)cnc3c(OC)cccc23)CC1)C1CC1
InChIInChI=1S/C20H24N4O2S/c1-26-18-4-2-3-17-19(18)23-12-15(11-21)20(17)24-9-7-14(8-10-24)13-27(22,25)16-5-6-16/h2-4,12,14,16,22H,5-10,13H2,1H3
InChIKeyJNIIEGLPJSMNGP-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.54
Rot. Bonds5

About 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile

4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile (PubChem CID 166562128) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
PubChem CID166562128
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
SMILES[H]N=S(=O)(CC1CCN(c2c(C#N)cnc3c(OC)cccc23)CC1)C1CC1
InChIInChI=1S/C20H24N4O2S/c1-26-18-4-2-3-17-19(18)23-12-15(11-21)20(17)24-9-7-14(8-10-24)13-27(22,25)16-5-6-16/h2-4,12,14,16,22H,5-10,13H2,1H3
InChIKeyJNIIEGLPJSMNGP-UHFFFAOYSA-N
XLogP3.54
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile (CID 166562128) is 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile is [H]N=S(=O)(CC1CCN(c2c(C#N)cnc3c(OC)cccc23)CC1)C1CC1.
What is the InChIKey of 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile?
The InChIKey is JNIIEGLPJSMNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-26-18-4-2-3-17-19(18)23-12-15(11-21)20(17)24-9-7-14(8-10-24)13-27(22,25)16-5-6-16/h2-4,12,14,16,22H,5-10,13H2,1H3.
What are the key properties of 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile?
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile has a molecular weight of 384.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 166562128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).