N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide

C11H12ClNO5S2 — CID 82843377

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C11H12ClNO5S2/c1-19(15,16)8-20(17,18)13-11-7-10(12)5-4-9(11)3-2-6-14/h4-5,7,13-14H,6,8H2,1H3
InChIKeyVVGYBOLRDXFTLY-UHFFFAOYSA-N
MW337.81 g/mol
LogP0.43
Rot. Bonds4

About N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82843377) has the molecular formula C11H12ClNO5S2 and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82843377
Molecular FormulaC11H12ClNO5S2
Molecular Weight337.81 g/mol
Exact Mass336.98
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C11H12ClNO5S2/c1-19(15,16)8-20(17,18)13-11-7-10(12)5-4-9(11)3-2-6-14/h4-5,7,13-14H,6,8H2,1H3
InChIKeyVVGYBOLRDXFTLY-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 81280257
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
N-(4-chloro-2-hydroxyphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842049
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-methylsulfonylmethanesulfonamide
CID 82842780
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
CID 82842179
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide (CID 82843377) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide is CS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)ccc1C#CCO.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is VVGYBOLRDXFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S2/c1-19(15,16)8-20(17,18)13-11-7-10(12)5-4-9(11)3-2-6-14/h4-5,7,13-14H,6,8H2,1H3.
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 337.81 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82843377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).