[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate

C17H25FN2O5S — CID 46608312

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C17H25FN2O5S/c1-11(2)5-4-6-12(3)20-16(21)10-25-17(22)14-9-13(26(19,23)24)7-8-15(14)18/h7-9,11-12H,4-6,10H2,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyGNTXHUNLVGFTHL-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.96
Rot. Bonds9

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 46608312) has the molecular formula C17H25FN2O5S and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID46608312
Molecular FormulaC17H25FN2O5S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C17H25FN2O5S/c1-11(2)5-4-6-12(3)20-16(21)10-25-17(22)14-9-13(26(19,23)24)7-8-15(14)18/h7-9,11-12H,4-6,10H2,1-3H3,(H,20,21)(H2,19,23,24)
InChIKeyGNTXHUNLVGFTHL-UHFFFAOYSA-N
XLogP1.96
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 18202474
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
2-methyl-N-(6-methylheptan-2-yl)-5-sulfamoylbenzamide
CID 46515920
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 18201495
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
N-[(2R)-6-methylheptan-2-yl]-3-(4-sulfamoylphenyl)propanamide
CID 32648505
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 18201311

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (CID 46608312) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is CC(C)CCCC(C)NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1F.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is GNTXHUNLVGFTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O5S/c1-11(2)5-4-6-12(3)20-16(21)10-25-17(22)14-9-13(26(19,23)24)7-8-15(14)18/h7-9,11-12H,4-6,10H2,1-3H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 388.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 46608312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).