[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C18H22N2O5S2 — CID 7371081

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H22N2O5S2/c1-12(2)13(3)19-16(21)11-25-18(22)14-7-4-5-8-15(14)20-27(23,24)17-9-6-10-26-17/h4-10,12-13,20H,11H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyXBOFHUFGUANSSB-CYBMUJFWSA-N
MW410.52 g/mol
LogP2.87
Rot. Bonds8

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 7371081) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID7371081
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H22N2O5S2/c1-12(2)13(3)19-16(21)11-25-18(22)14-7-4-5-8-15(14)20-27(23,24)17-9-6-10-26-17/h4-10,12-13,20H,11H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyXBOFHUFGUANSSB-CYBMUJFWSA-N
XLogP2.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620126
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
[2-(4-chlorophenyl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2380169
2-benzoyloxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30906041
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 24530687
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7857667
2-phenoxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16595121
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 7371081) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is CC(C)[C@@H](C)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is XBOFHUFGUANSSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-12(2)13(3)19-16(21)11-25-18(22)14-7-4-5-8-15(14)20-27(23,24)17-9-6-10-26-17/h4-10,12-13,20H,11H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 410.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 7371081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).