3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol

C12H15ClN2O4S — CID 114816474

IUPAC3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCOCCNS(=O)(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C12H15ClN2O4S/c1-19-8-6-14-20(17,18)15-12-5-4-11(13)9-10(12)3-2-7-16/h4-5,9,14-16H,6-8H2,1H3
InChIKeyQLNGCEFYXFVFQM-UHFFFAOYSA-N
MW318.78 g/mol
LogP0.58
Rot. Bonds6

About 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol

3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol (PubChem CID 114816474) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
PubChem CID114816474
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESCOCCNS(=O)(=O)Nc1ccc(Cl)cc1C#CCO
InChIInChI=1S/C12H15ClN2O4S/c1-19-8-6-14-20(17,18)15-12-5-4-11(13)9-10(12)3-2-7-16/h4-5,9,14-16H,6-8H2,1H3
InChIKeyQLNGCEFYXFVFQM-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.58
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol (CID 114816474) is 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol is COCCNS(=O)(=O)Nc1ccc(Cl)cc1C#CCO.
What is the InChIKey of 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is QLNGCEFYXFVFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-19-8-6-14-20(17,18)15-12-5-4-11(13)9-10(12)3-2-7-16/h4-5,9,14-16H,6-8H2,1H3.
What are the key properties of 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 318.78 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114816474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).