methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen

C22H30FN3O5S — CID 158855980

IUPACmethyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC(C)C)n2ccc3c(F)cccc32)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H24FN3O5S.3H2/c1-14(2)13-20(26-12-11-17-18(23)5-4-6-19(17)26)21(27)24-15-7-9-16(10-8-15)32(29,30)25-22(28)31-3;;;/h4-12,14,20H,13H2,1-3H3,(H,24,27)(H,25,28);3*1H/t20-;;;/m0.../s1
InChIKeyJABBPKDONOCIPG-MLQCRBJCSA-N
MW467.56 g/mol
LogP4.79
Rot. Bonds7

About methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen

methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen (PubChem CID 158855980) has the molecular formula C22H30FN3O5S and a molecular weight of 467.56 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
PubChem CID158855980
Molecular FormulaC22H30FN3O5S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Namemethyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC(C)C)n2ccc3c(F)cccc32)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C22H24FN3O5S.3H2/c1-14(2)13-20(26-12-11-17-18(23)5-4-6-19(17)26)21(27)24-15-7-9-16(10-8-15)32(29,30)25-22(28)31-3;;;/h4-12,14,20H,13H2,1-3H3,(H,24,27)(H,25,28);3*1H/t20-;;;/m0.../s1
InChIKeyJABBPKDONOCIPG-MLQCRBJCSA-N
XLogP4.79
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
CID 91136011
pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25117457
(4-fluorophenyl) N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25120295
methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate
CID 25118182
methyl N-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]sulfonylcarbamate;methyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;methyl N-[4-[[(2R)-2-(7-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158061657
N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcyclopropanecarboxamide;methyl N-[4-[2-(5-chloroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate;methyl N-[4-[[2-(3-cyanoindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 160684202
methyl N-[4-[[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate
CID 25118183
methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25117821
methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 161433660
2,6-difluoro-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]benzamide
CID 78778266
2-(4-fluoroindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 88544010
methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158590328

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The IUPAC name of methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen (CID 158855980) is methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen.
What is the SMILES notation for methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The canonical SMILES for methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen is COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC(C)C)n2ccc3c(F)cccc32)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The InChIKey is JABBPKDONOCIPG-MLQCRBJCSA-N. The full InChI is InChI=1S/C22H24FN3O5S.3H2/c1-14(2)13-20(26-12-11-17-18(23)5-4-6-19(17)26)21(27)24-15-7-9-16(10-8-15)32(29,30)25-22(28)31-3;;;/h4-12,14,20H,13H2,1-3H3,(H,24,27)(H,25,28);3*1H/t20-;;;/m0.../s1.
What are the key properties of methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen has a molecular weight of 467.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen is sourced from PubChem (CID 158855980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).