3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile

C20H20N2O4S — CID 71809004

IUPAC3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-17-5-7-18(8-6-17)27(24,25)19-9-11-22(12-10-19)20(23)16-4-2-3-15(13-16)14-21/h2-8,13,19H,9-12H2,1H3
InChIKeyHGDPPHZGSFEMQV-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.65
Rot. Bonds4

About 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile

3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile (PubChem CID 71809004) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
PubChem CID71809004
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1
InChIInChI=1S/C20H20N2O4S/c1-26-17-5-7-18(8-6-17)27(24,25)19-9-11-22(12-10-19)20(23)16-4-2-3-15(13-16)14-21/h2-8,13,19H,9-12H2,1H3
InChIKeyHGDPPHZGSFEMQV-UHFFFAOYSA-N
XLogP2.65
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
3H-benzimidazol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591860
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-(4-propylphenyl)methanone
CID 90591711
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
furan-2-yl-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591686
[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 90591694
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile (CID 71809004) is 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile is COc1ccc(S(=O)(=O)C2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile?
The InChIKey is HGDPPHZGSFEMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-17-5-7-18(8-6-17)27(24,25)19-9-11-22(12-10-19)20(23)16-4-2-3-15(13-16)14-21/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile?
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile has a molecular weight of 384.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 71809004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).