3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol

C13H13Cl2NO3S — CID 60824255

IUPAC3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESO=S(=O)(c1c(Cl)cc(C#CCO)cc1Cl)N1CCCC1
InChIInChI=1S/C13H13Cl2NO3S/c14-11-8-10(4-3-7-17)9-12(15)13(11)20(18,19)16-5-1-2-6-16/h8-9,17H,1-2,5-7H2
InChIKeyJJEUAYUTCFLNCS-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.12
Rot. Bonds2

About 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol

3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol (PubChem CID 60824255) has the molecular formula C13H13Cl2NO3S and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
PubChem CID60824255
Molecular FormulaC13H13Cl2NO3S
Molecular Weight334.22 g/mol
Exact Mass333.00
IUPAC Name3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESO=S(=O)(c1c(Cl)cc(C#CCO)cc1Cl)N1CCCC1
InChIInChI=1S/C13H13Cl2NO3S/c14-11-8-10(4-3-7-17)9-12(15)13(11)20(18,19)16-5-1-2-6-16/h8-9,17H,1-2,5-7H2
InChIKeyJJEUAYUTCFLNCS-UHFFFAOYSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.12
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-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926298
3-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60824409
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60845655
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 60824762
[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 60957920
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 107650475
3-[4-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844239
1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
CID 56908943

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol (CID 60824255) is 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol is O=S(=O)(c1c(Cl)cc(C#CCO)cc1Cl)N1CCCC1.
What is the InChIKey of 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
The InChIKey is JJEUAYUTCFLNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3S/c14-11-8-10(4-3-7-17)9-12(15)13(11)20(18,19)16-5-1-2-6-16/h8-9,17H,1-2,5-7H2.
What are the key properties of 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol?
3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol has a molecular weight of 334.22 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyrrolidin-1-ylsulfonylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 60824255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).