[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

C20H22ClFN2O5S — CID 2696088

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C20H22ClFN2O5S/c1-4-13(2)23-19(25)12-29-20(26)17-11-16(9-10-18(17)21)30(27,28)24(3)15-7-5-14(22)6-8-15/h5-11,13H,4,12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyFTVGXGPZLPBOBD-ZDUSSCGKSA-N
MW456.92 g/mol
LogP3.38
Rot. Bonds8

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2696088) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
PubChem CID2696088
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C20H22ClFN2O5S/c1-4-13(2)23-19(25)12-29-20(26)17-11-16(9-10-18(17)21)30(27,28)24(3)15-7-5-14(22)6-8-15/h5-11,13H,4,12H2,1-3H3,(H,23,25)/t13-/m0/s1
InChIKeyFTVGXGPZLPBOBD-ZDUSSCGKSA-N
XLogP3.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2632097
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878775
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878774
[2-(2-fluorophenyl)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29243383
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate (CID 2696088) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is CC[C@H](C)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is FTVGXGPZLPBOBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c1-4-13(2)23-19(25)12-29-20(26)17-11-16(9-10-18(17)21)30(27,28)24(3)15-7-5-14(22)6-8-15/h5-11,13H,4,12H2,1-3H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 456.92 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2696088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).