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

C56H69ClF2N8O16S3 — CID 158061657

IUPACmethyl 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
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1.COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3c(F)cccc32)cc1.COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3cccc(F)c32)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C19H18FN3O5S.C18H19ClN2O6S.7H2/c1-12(23-11-10-15-16(20)4-3-5-17(15)23)18(24)21-13-6-8-14(9-7-13)29(26,27)22-19(25)28-2;1-12(23-11-10-13-4-3-5-16(20)17(13)23)18(24)21-14-6-8-15(9-7-14)29(26,27)22-19(25)28-2;1-11-10-13(19)4-9-16(11)27-12(2)17(22)20-14-5-7-15(8-6-14)28(24,25)21-18(23)26-3;;;;;;;/h2*3-12H,1-2H3,(H,21,24)(H,22,25);4-10,12H,1-3H3,(H,20,22)(H,21,23);7*1H/t2*12-;;;;;;;;/m11......../s1
InChIKeyFKSLAOLGFLFYQZ-FULRRICDSA-N
MW1279.86 g/mol
LogP10.87
Rot. Bonds16

About 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

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 (PubChem CID 158061657) has the molecular formula C56H69ClF2N8O16S3 and a molecular weight of 1279.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158061657
Molecular FormulaC56H69ClF2N8O16S3
Molecular Weight1279.86 g/mol
Exact Mass1278.37
IUPAC Namemethyl 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
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1.COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3c(F)cccc32)cc1.COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3cccc(F)c32)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C19H18FN3O5S.C18H19ClN2O6S.7H2/c1-12(23-11-10-15-16(20)4-3-5-17(15)23)18(24)21-13-6-8-14(9-7-13)29(26,27)22-19(25)28-2;1-12(23-11-10-13-4-3-5-16(20)17(13)23)18(24)21-14-6-8-15(9-7-14)29(26,27)22-19(25)28-2;1-11-10-13(19)4-9-16(11)27-12(2)17(22)20-14-5-7-15(8-6-14)28(24,25)21-18(23)26-3;;;;;;;/h2*3-12H,1-2H3,(H,21,24)(H,22,25);4-10,12H,1-3H3,(H,20,22)(H,21,23);7*1H/t2*12-;;;;;;;;/m11......../s1
InChIKeyFKSLAOLGFLFYQZ-FULRRICDSA-N
XLogP10.87
TPSA323.80 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001279.86
LogP ≤ 510.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl N-[4-[2-(4-fluoroindol-1-yl)propanoylamino]phenyl]sulfonylcarbamate
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(4-fluorophenyl) N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
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CID 160684202
pent-2-ynyl N-[4-[[(2R)-2-(4-fluoroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
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CID 2683063
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(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
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2-(4-chloro-2-methylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1.COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3c(F)cccc32)cc1.COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)n2ccc3cccc(F)c32)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is FKSLAOLGFLFYQZ-FULRRICDSA-N. The full InChI is InChI=1S/2C19H18FN3O5S.C18H19ClN2O6S.7H2/c1-12(23-11-10-15-16(20)4-3-5-17(15)23)18(24)21-13-6-8-14(9-7-13)29(26,27)22-19(25)28-2;1-12(23-11-10-13-4-3-5-16(20)17(13)23)18(24)21-14-6-8-15(9-7-14)29(26,27)22-19(25)28-2;1-11-10-13(19)4-9-16(11)27-12(2)17(22)20-14-5-7-15(8-6-14)28(24,25)21-18(23)26-3;;;;;;;/h2*3-12H,1-2H3,(H,21,24)(H,22,25);4-10,12H,1-3H3,(H,20,22)(H,21,23);7*1H/t2*12-;;;;;;;;/m11......../s1.
What are the key properties of 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?
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 has a molecular weight of 1279.86 g/mol, XLogP of 10.87, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158061657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).