[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H26N2O4S — CID 90505432

IUPAC[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESC#CCOCC1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C20H26N2O4S/c1-2-14-26-16-17-6-5-11-21(15-17)20(23)18-7-9-19(10-8-18)27(24,25)22-12-3-4-13-22/h1,7-10,17H,3-6,11-16H2
InChIKeyMFARFAXNLDTLOY-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.97
Rot. Bonds6

About [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 90505432) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID90505432
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESC#CCOCC1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C20H26N2O4S/c1-2-14-26-16-17-6-5-11-21(15-17)20(23)18-7-9-19(10-8-18)27(24,25)22-12-3-4-13-22/h1,7-10,17H,3-6,11-16H2
InChIKeyMFARFAXNLDTLOY-UHFFFAOYSA-N
XLogP1.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(ethoxymethyl)piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 110602769
[4-(imidazol-1-ylmethyl)phenyl]-[3-(prop-2-ynoxymethyl)piperidin-1-yl]methanone
CID 90505298
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 90505304
(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119377173
[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 122268086
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505418
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
[3-(2-bromoethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 80669234

Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 90505432) is [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is C#CCOCC1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is MFARFAXNLDTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-2-14-26-16-17-6-5-11-21(15-17)20(23)18-7-9-19(10-8-18)27(24,25)22-12-3-4-13-22/h1,7-10,17H,3-6,11-16H2.
What are the key properties of [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 390.51 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(prop-2-ynoxymethyl)piperidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 90505432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).