[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

C18H21BrN2O5S2 — CID 2706682

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C18H21BrN2O5S2/c1-3-12(4-2)20-16(22)11-26-18(23)13-7-5-6-8-14(13)21-28(24,25)17-10-9-15(19)27-17/h5-10,12,21H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyCQXCUILXZZXEAB-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.77
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 2706682) has the molecular formula C18H21BrN2O5S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
PubChem CID2706682
Molecular FormulaC18H21BrN2O5S2
Molecular Weight489.41 g/mol
Exact Mass488.01
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C18H21BrN2O5S2/c1-3-12(4-2)20-16(22)11-26-18(23)13-7-5-6-8-14(13)21-28(24,25)17-10-9-15(19)27-17/h5-10,12,21H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyCQXCUILXZZXEAB-UHFFFAOYSA-N
XLogP3.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]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-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 26268701
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 25037312
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 24670756
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 25040284
2-[2-[(5-bromothiophen-2-yl)sulfonylamino]phenoxy]ethanethioamide
CID 43369773
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
CID 61490234
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740541
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (CID 2706682) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is CCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is CQXCUILXZZXEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5S2/c1-3-12(4-2)20-16(22)11-26-18(23)13-7-5-6-8-14(13)21-28(24,25)17-10-9-15(19)27-17/h5-10,12,21H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 489.41 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 2706682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).