propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate

C14H17NO4S — CID 134558180

IUPACpropan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate
SMILESC#CCNC(=O)c1ccc(C)c(S(=O)(=O)OC(C)C)c1
InChIInChI=1S/C14H17NO4S/c1-5-8-15-14(16)12-7-6-11(4)13(9-12)20(17,18)19-10(2)3/h1,6-7,9-10H,8H2,2-4H3,(H,15,16)
InChIKeyKJTYYCLOLSSXDS-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.47
Rot. Bonds5

About propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate

propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate (PubChem CID 134558180) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate
PubChem CID134558180
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namepropan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate
SMILESC#CCNC(=O)c1ccc(C)c(S(=O)(=O)OC(C)C)c1
InChIInChI=1S/C14H17NO4S/c1-5-8-15-14(16)12-7-6-11(4)13(9-12)20(17,18)19-10(2)3/h1,6-7,9-10H,8H2,2-4H3,(H,15,16)
InChIKeyKJTYYCLOLSSXDS-UHFFFAOYSA-N
XLogP1.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(propan-2-ylsulfamoyl)-N-prop-2-ynylbenzamide
CID 39736994
3-(diethylsulfamoyl)-4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 49396788
4-bromo-3-methyl-N-prop-2-ynylbenzamide
CID 115769506
2-methyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367998
4-methyl-N-prop-2-ynyl-3-pyrrol-1-ylbenzamide
CID 18156699
3-(diethylsulfamoyl)-4-methoxy-N-prop-2-ynylbenzamide
CID 18109975
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
2-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370050
4-methyl-N-[2-(methylamino)ethyl]-3-methylsulfonylbenzamide
CID 119501364
2-methyl-5-(2,2,3,3-tetrafluoropropylcarbamoyl)benzenesulfonyl chloride
CID 106295733
3-(methoxymethyl)-N-prop-2-ynylbenzamide
CID 51219689
2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate?
The IUPAC name of propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate (CID 134558180) is propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate.
What is the SMILES notation for propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate?
The canonical SMILES for propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate is C#CCNC(=O)c1ccc(C)c(S(=O)(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate?
The InChIKey is KJTYYCLOLSSXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-5-8-15-14(16)12-7-6-11(4)13(9-12)20(17,18)19-10(2)3/h1,6-7,9-10H,8H2,2-4H3,(H,15,16).
What are the key properties of propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate?
propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate has a molecular weight of 295.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-(prop-2-ynylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 134558180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).