2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride

C13H14ClNO4S — CID 82915575

IUPAC2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESC#CCNC(=O)C(C)Oc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C13H14ClNO4S/c1-4-7-15-13(16)10(3)19-11-5-6-12(9(2)8-11)20(14,17)18/h1,5-6,8,10H,7H2,2-3H3,(H,15,16)
InChIKeyDRXFFWYVYJKKGC-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.44
Rot. Bonds5

About 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride

2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride (PubChem CID 82915575) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
PubChem CID82915575
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride
SMILESC#CCNC(=O)C(C)Oc1ccc(S(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C13H14ClNO4S/c1-4-7-15-13(16)10(3)19-11-5-6-12(9(2)8-11)20(14,17)18/h1,5-6,8,10H,7H2,2-3H3,(H,15,16)
InChIKeyDRXFFWYVYJKKGC-UHFFFAOYSA-N
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
CID 82916560
2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
CID 47145088
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-2-methylbenzenesulfonyl chloride
CID 82916562
2-(3-methyl-4-sulfamoylphenoxy)-N-propylpropanamide
CID 82914816
2-(3-tert-butylphenoxy)-N-prop-2-ynylpropanamide
CID 47144757
2-(7-hydroxynaphthalen-2-yl)oxy-N-prop-2-ynylpropanamide
CID 43326439
2-[4-(2-hydroxypropyl)phenoxy]-N-prop-2-ynylpropanamide
CID 115495948
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
2-[3-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 43504220
2-[4-[1-(methylamino)propyl]phenoxy]-N-prop-2-ynylpropanamide
CID 60889158
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-prop-2-ynylpropanamide
CID 60879224
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride (CID 82915575) is 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride is C#CCNC(=O)C(C)Oc1ccc(S(=O)(=O)Cl)c(C)c1.
What is the InChIKey of 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride?
The InChIKey is DRXFFWYVYJKKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-4-7-15-13(16)10(3)19-11-5-6-12(9(2)8-11)20(14,17)18/h1,5-6,8,10H,7H2,2-3H3,(H,15,16).
What are the key properties of 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride?
2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride has a molecular weight of 315.78 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzenesulfonyl chloride is sourced from PubChem (CID 82915575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).