[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

C16H23BrN2O5S — CID 55423908

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1Br)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H23BrN2O5S/c1-9(2)19(10(3)4)15(20)11(5)24-16(21)13-8-12(25(18,22)23)6-7-14(13)17/h6-11H,1-5H3,(H2,18,22,23)
InChIKeyNQYCJLLYGRPOLP-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.29
Rot. Bonds6

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (PubChem CID 55423908) has the molecular formula C16H23BrN2O5S and a molecular weight of 435.34 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
PubChem CID55423908
Molecular FormulaC16H23BrN2O5S
Molecular Weight435.34 g/mol
Exact Mass434.05
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCC(OC(=O)c1cc(S(N)(=O)=O)ccc1Br)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H23BrN2O5S/c1-9(2)19(10(3)4)15(20)11(5)24-16(21)13-8-12(25(18,22)23)6-7-14(13)17/h6-11H,1-5H3,(H2,18,22,23)
InChIKeyNQYCJLLYGRPOLP-UHFFFAOYSA-N
XLogP2.29
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55322802
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 29459862
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993963
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 55416734
2-bromo-N-methyl-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 47163482

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (CID 55423908) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is CC(OC(=O)c1cc(S(N)(=O)=O)ccc1Br)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The InChIKey is NQYCJLLYGRPOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O5S/c1-9(2)19(10(3)4)15(20)11(5)24-16(21)13-8-12(25(18,22)23)6-7-14(13)17/h6-11H,1-5H3,(H2,18,22,23).
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate has a molecular weight of 435.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 55423908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).