4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol

C16H21NO3S — CID 60823033

IUPAC4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
SMILESCC1CCCN(S(=O)(=O)c2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C16H21NO3S/c1-14-5-4-11-17(13-14)21(19,20)16-9-7-15(8-10-16)6-2-3-12-18/h7-10,14,18H,3-5,11-13H2,1H3
InChIKeyDFFPDNIBXBDYPG-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.84
Rot. Bonds3

About 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol

4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol (PubChem CID 60823033) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
PubChem CID60823033
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
SMILESCC1CCCN(S(=O)(=O)c2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C16H21NO3S/c1-14-5-4-11-17(13-14)21(19,20)16-9-7-15(8-10-16)6-2-3-12-18/h7-10,14,18H,3-5,11-13H2,1H3
InChIKeyDFFPDNIBXBDYPG-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 79180844
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 115966566
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol (CID 60823033) is 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol is CC1CCCN(S(=O)(=O)c2ccc(C#CCCO)cc2)C1.
What is the InChIKey of 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
The InChIKey is DFFPDNIBXBDYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-14-5-4-11-17(13-14)21(19,20)16-9-7-15(8-10-16)6-2-3-12-18/h7-10,14,18H,3-5,11-13H2,1H3.
What are the key properties of 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 60823033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).