[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate

C14H20N2O5S — CID 7740464

IUPAC[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccccc1NS(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-3-4-9-15-13(17)10-21-14(18)11-7-5-6-8-12(11)16-22(2,19)20/h5-8,16H,3-4,9-10H2,1-2H3,(H,15,17)
InChIKeyCLTFAPXBVUGKPZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.13
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate

[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate (PubChem CID 7740464) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
PubChem CID7740464
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
SMILESCCCCNC(=O)COC(=O)c1ccccc1NS(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-3-4-9-15-13(17)10-21-14(18)11-7-5-6-8-12(11)16-22(2,19)20/h5-8,16H,3-4,9-10H2,1-2H3,(H,15,17)
InChIKeyCLTFAPXBVUGKPZ-UHFFFAOYSA-N
XLogP1.13
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
[2-(butylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7149879
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219
2-(4-ethoxyphenoxy)ethyl 2-(methanesulfonamido)benzoate
CID 24530371
[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate (CID 7740464) is [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate is CCCCNC(=O)COC(=O)c1ccccc1NS(C)(=O)=O.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
The InChIKey is CLTFAPXBVUGKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-3-4-9-15-13(17)10-21-14(18)11-7-5-6-8-12(11)16-22(2,19)20/h5-8,16H,3-4,9-10H2,1-2H3,(H,15,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate?
[2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate has a molecular weight of 328.39 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate is sourced from PubChem (CID 7740464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).