4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol

C16H21NO3S — CID 61224685

IUPAC4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2)c(C#CCCO)c1
InChIInChI=1S/C16H21NO3S/c1-13-6-7-16(15(11-13)5-3-4-10-18)21(19,20)17-9-8-14(2)12-17/h6-7,11,14,18H,4,8-10,12H2,1-2H3
InChIKeyCCGCSRAWIZNWSJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.76
Rot. Bonds3

About 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol

4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol (PubChem CID 61224685) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
PubChem CID61224685
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2)c(C#CCCO)c1
InChIInChI=1S/C16H21NO3S/c1-13-6-7-16(15(11-13)5-3-4-10-18)21(19,20)17-9-8-14(2)12-17/h6-7,11,14,18H,4,8-10,12H2,1-2H3
InChIKeyCCGCSRAWIZNWSJ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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

3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863
4-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
CID 60823033
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 60845472
(3S,4S)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3,4-diol
CID 131932032
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
1-(2,4-dimethylphenyl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458322
1-(2,4-dimethylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79867451
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
[5-(4-hydroxybut-1-ynyl)-4-methylthiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
CID 79982089
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
(3R)-1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962659

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol (CID 61224685) is 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol is Cc1ccc(S(=O)(=O)N2CCC(C)C2)c(C#CCCO)c1.
What is the InChIKey of 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
The InChIKey is CCGCSRAWIZNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-13-6-7-16(15(11-13)5-3-4-10-18)21(19,20)17-9-8-14(2)12-17/h6-7,11,14,18H,4,8-10,12H2,1-2H3.
What are the key properties of 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol?
4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol has a molecular weight of 307.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 61224685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).