methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate

C21H24ClN3O6S — CID 68723116

IUPACmethyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(CCO)[C@H]2CCc3cc(Cl)ccc3N2)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-31-21(28)25-32(29,30)16-6-4-15(5-7-16)23-20(27)17(10-11-26)19-8-2-13-12-14(22)3-9-18(13)24-19/h3-7,9,12,17,19,24,26H,2,8,10-11H2,1H3,(H,23,27)(H,25,28)/t17?,19-/m1/s1
InChIKeyBJUSBXOELFSCDC-WHCXFUJUSA-N
MW481.96 g/mol
LogP2.75
Rot. Bonds7

About methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate

methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate (PubChem CID 68723116) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate
PubChem CID68723116
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Namemethyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(CCO)[C@H]2CCc3cc(Cl)ccc3N2)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-31-21(28)25-32(29,30)16-6-4-15(5-7-16)23-20(27)17(10-11-26)19-8-2-13-12-14(22)3-9-18(13)24-19/h3-7,9,12,17,19,24,26H,2,8,10-11H2,1H3,(H,23,27)(H,25,28)/t17?,19-/m1/s1
InChIKeyBJUSBXOELFSCDC-WHCXFUJUSA-N
XLogP2.75
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate with MolForge

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Related Compounds

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methyl N-[4-[[2-(3,5-dichlorophenoxy)acetyl]amino]phenyl]sulfonylcarbamate
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methyl N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]sulfonylcarbamate
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CID 161433660
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methyl N-[4-[[2-(5-chloro-3-methylindol-1-yl)acetyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
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(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 2486517
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate (CID 68723116) is methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(NC(=O)C(CCO)[C@H]2CCc3cc(Cl)ccc3N2)cc1.
What is the InChIKey of methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is BJUSBXOELFSCDC-WHCXFUJUSA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-31-21(28)25-32(29,30)16-6-4-15(5-7-16)23-20(27)17(10-11-26)19-8-2-13-12-14(22)3-9-18(13)24-19/h3-7,9,12,17,19,24,26H,2,8,10-11H2,1H3,(H,23,27)(H,25,28)/t17?,19-/m1/s1.
What are the key properties of methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate?
methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 481.96 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-[(2R)-6-chloro-1,2,3,4-tetrahydroquinolin-2-yl]-4-hydroxybutanoyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 68723116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).