[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

C20H31ClN2O5S — CID 30977305

IUPAC[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCC(C)N(C(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)C(C)C
InChIInChI=1S/C20H31ClN2O5S/c1-12(2)23(13(3)4)18(24)14(5)28-19(25)15-9-10-16(21)17(11-15)29(26,27)22-20(6,7)8/h9-14,22H,1-8H3/t14-/m0/s1
InChIKeyDMHLXOOJOUICLK-AWEZNQCLSA-N
MW447.00 g/mol
LogP3.61
Rot. Bonds7

About [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (PubChem CID 30977305) has the molecular formula C20H31ClN2O5S and a molecular weight of 447.00 g/mol. Its IUPAC name is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
PubChem CID30977305
Molecular FormulaC20H31ClN2O5S
Molecular Weight447.00 g/mol
Exact Mass446.16
IUPAC Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
SMILESCC(C)N(C(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)C(C)C
InChIInChI=1S/C20H31ClN2O5S/c1-12(2)23(13(3)4)18(24)14(5)28-19(25)15-9-10-16(21)17(11-15)29(26,27)22-20(6,7)8/h9-14,22H,1-8H3/t14-/m0/s1
InChIKeyDMHLXOOJOUICLK-AWEZNQCLSA-N
XLogP3.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate with MolForge

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 46622578
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 30977169
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46814646
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
3-(tert-butylsulfamoyl)-4-chloro-N-(1-hydroxypropan-2-yl)benzamide
CID 78856600
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348
methyl 3-[[3-(tert-butylsulfamoyl)-4-chlorobenzoyl]amino]benzoate
CID 2529890
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate (CID 30977305) is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is CC(C)N(C(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)NC(C)(C)C)c1)C(C)C.
What is the InChIKey of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
The InChIKey is DMHLXOOJOUICLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31ClN2O5S/c1-12(2)23(13(3)4)18(24)14(5)28-19(25)15-9-10-16(21)17(11-15)29(26,27)22-20(6,7)8/h9-14,22H,1-8H3/t14-/m0/s1.
What are the key properties of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate?
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate has a molecular weight of 447.00 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 30977305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).