(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate

C19H29NO5S — CID 175020107

IUPAC(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
SMILESCCCCCCCCCC(=O)NCC(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H29NO5S/c1-3-4-5-6-7-8-9-10-18(21)20-15-19(22)25-26(23,24)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3,(H,20,21)
InChIKeyNPLNKSNMTVWRHV-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.48
Rot. Bonds12

About (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate

(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate (PubChem CID 175020107) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
PubChem CID175020107
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
SMILESCCCCCCCCCC(=O)NCC(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H29NO5S/c1-3-4-5-6-7-8-9-10-18(21)20-15-19(22)25-26(23,24)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3,(H,20,21)
InChIKeyNPLNKSNMTVWRHV-UHFFFAOYSA-N
XLogP3.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
1-(4-methylphenyl)sulfonyloxydec-1-enyl 4-methylbenzenesulfonate
CID 135012880
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
(4-bromophenyl)sulfonyl octadecanoate
CID 175741708
benzenesulfonyl docosanoate
CID 140514307
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
tris(dodecylamino)methyl 4-methylbenzenesulfonate
CID 88815210

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate?
The IUPAC name of (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate (CID 175020107) is (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate?
The canonical SMILES for (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate is CCCCCCCCCC(=O)NCC(=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate?
The InChIKey is NPLNKSNMTVWRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-3-4-5-6-7-8-9-10-18(21)20-15-19(22)25-26(23,24)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3,(H,20,21).
What are the key properties of (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate?
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate has a molecular weight of 383.51 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 2-(decanoylamino)acetate is sourced from PubChem (CID 175020107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).