methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate

C15H17NO5S — CID 126831984

IUPACmethyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate
SMILESC#CCCCC(=O)Nc1ccc(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C15H17NO5S/c1-4-5-6-7-14(17)16-12-9-8-11(15(18)21-2)10-13(12)22(3,19)20/h1,8-10H,5-7H2,2-3H3,(H,16,17)
InChIKeyZDZRSVBEQFYIGV-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.62
Rot. Bonds6

About methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate

methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate (PubChem CID 126831984) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate
PubChem CID126831984
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Namemethyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate
SMILESC#CCCCC(=O)Nc1ccc(C(=O)OC)cc1S(C)(=O)=O
InChIInChI=1S/C15H17NO5S/c1-4-5-6-7-14(17)16-12-9-8-11(15(18)21-2)10-13(12)22(3,19)20/h1,8-10H,5-7H2,2-3H3,(H,16,17)
InChIKeyZDZRSVBEQFYIGV-UHFFFAOYSA-N
XLogP1.62
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
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methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251
methyl 3-methylsulfonyl-4-(oxolane-2-carbonylamino)benzoate
CID 126831985
N-(2-hydroxy-4-methylphenyl)hept-6-ynamide
CID 103907404
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
methyl 3-methoxy-4-[2-(2-methylsulfonylanilino)-2-oxoethoxy]benzoate
CID 8728892
methyl 3-hydroxy-4-[4-(4-methoxyphenoxy)butanoylamino]benzoate
CID 108767226
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate?
The IUPAC name of methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate (CID 126831984) is methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate is C#CCCCC(=O)Nc1ccc(C(=O)OC)cc1S(C)(=O)=O.
What is the InChIKey of methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate?
The InChIKey is ZDZRSVBEQFYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-4-5-6-7-14(17)16-12-9-8-11(15(18)21-2)10-13(12)22(3,19)20/h1,8-10H,5-7H2,2-3H3,(H,16,17).
What are the key properties of methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate?
methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate has a molecular weight of 323.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hex-5-ynoylamino)-3-methylsulfonylbenzoate is sourced from PubChem (CID 126831984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).