methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate

C13H14ClNO5S — CID 61497994

IUPACmethyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C13H14ClNO5S/c1-9(13(17)20-2)15-21(18,19)12-6-5-10(4-3-7-16)8-11(12)14/h5-6,8-9,15-16H,7H2,1-2H3
InChIKeyONOLTEHHENHMJI-UHFFFAOYSA-N
MW331.78 g/mol
LogP0.52
Rot. Bonds4

About methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate

methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate (PubChem CID 61497994) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
PubChem CID61497994
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Namemethyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C13H14ClNO5S/c1-9(13(17)20-2)15-21(18,19)12-6-5-10(4-3-7-16)8-11(12)14/h5-6,8-9,15-16H,7H2,1-2H3
InChIKeyONOLTEHHENHMJI-UHFFFAOYSA-N
XLogP0.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.52
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

2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonylamino]-N-methylpropanamide
CID 61466088
methyl 2-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61498035
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60925262
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114550771
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate
CID 170470135
2-[(2-chloro-4-methylphenyl)sulfonylamino]propanamide
CID 75841470
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate (CID 61497994) is methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate?
The InChIKey is ONOLTEHHENHMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-9(13(17)20-2)15-21(18,19)12-6-5-10(4-3-7-16)8-11(12)14/h5-6,8-9,15-16H,7H2,1-2H3.
What are the key properties of methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate?
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate has a molecular weight of 331.78 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 61497994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).