[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C24H32N2O5S — CID 2546237

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C24H32N2O5S/c1-6-17(4)20-11-9-10-12-21(20)25-23(27)16-31-24(28)19-14-13-18(5)22(15-19)32(29,30)26(7-2)8-3/h9-15,17H,6-8,16H2,1-5H3,(H,25,27)/t17-/m0/s1
InChIKeyNBCQZJDNUHCWPK-KRWDZBQOSA-N
MW460.60 g/mol
LogP4.33
Rot. Bonds10

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2546237) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2546237
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C24H32N2O5S/c1-6-17(4)20-11-9-10-12-21(20)25-23(27)16-31-24(28)19-14-13-18(5)22(15-19)32(29,30)26(7-2)8-3/h9-15,17H,6-8,16H2,1-5H3,(H,25,27)/t17-/m0/s1
InChIKeyNBCQZJDNUHCWPK-KRWDZBQOSA-N
XLogP4.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545734
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55319718
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
3-(diethylsulfamoyl)-4-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 26290598
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
CID 2502177
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2546237) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is NBCQZJDNUHCWPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-6-17(4)20-11-9-10-12-21(20)25-23(27)16-31-24(28)19-14-13-18(5)22(15-19)32(29,30)26(7-2)8-3/h9-15,17H,6-8,16H2,1-5H3,(H,25,27)/t17-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 460.60 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2546237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).