methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen

C20H26ClN3O5S — CID 161433660

IUPACmethyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCCc3cccc(Cl)c32)cc1.[H][H].[H][H]
InChIInChI=1S/C20H22ClN3O5S.2H2/c1-13(24-12-4-6-14-5-3-7-17(21)18(14)24)19(25)22-15-8-10-16(11-9-15)30(27,28)23-20(26)29-2;;/h3,5,7-11,13H,4,6,12H2,1-2H3,(H,22,25)(H,23,26);2*1H/t13-;;/m1../s1
InChIKeyVYIVFRFEDSTHIQ-FFXKMJQXSA-N
MW455.96 g/mol
LogP3.66
Rot. Bonds5

About methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen

methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen (PubChem CID 161433660) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
PubChem CID161433660
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC Namemethyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCCc3cccc(Cl)c32)cc1.[H][H].[H][H]
InChIInChI=1S/C20H22ClN3O5S.2H2/c1-13(24-12-4-6-14-5-3-7-17(21)18(14)24)19(25)22-15-8-10-16(11-9-15)30(27,28)23-20(26)29-2;;/h3,5,7-11,13H,4,6,12H2,1-2H3,(H,22,25)(H,23,26);2*1H/t13-;;/m1../s1
InChIKeyVYIVFRFEDSTHIQ-FFXKMJQXSA-N
XLogP3.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen with MolForge

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Related Compounds

methyl N-[4-[[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate
CID 25118183
(2S)-2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methoxyphenyl)propanamide
CID 9249756
(2S)-2-(2,3-dihydroindol-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2091402
(2R)-N-(3-chloro-2-methylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)propanamide
CID 9249760
methyl N-[4-[[(2S)-2-(6-chloroindol-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate
CID 25117821
(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 8686429
(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 9249754
methyl N-[4-[[(2S)-2-(4-fluoroindol-1-yl)-4-methylpentanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen
CID 158855980
methyl 1-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]piperidine-4-carboxylate
CID 9356817
methyl N-[4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]phenyl]sulfonylcarbamate;molecular hydrogen
CID 157382543
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100517901
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-chlorobenzoate
CID 46790148

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The IUPAC name of methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen (CID 161433660) is methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen.
What is the SMILES notation for methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The canonical SMILES for methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen is COC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCCc3cccc(Cl)c32)cc1.[H][H].[H][H].
What is the InChIKey of methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
The InChIKey is VYIVFRFEDSTHIQ-FFXKMJQXSA-N. The full InChI is InChI=1S/C20H22ClN3O5S.2H2/c1-13(24-12-4-6-14-5-3-7-17(21)18(14)24)19(25)22-15-8-10-16(11-9-15)30(27,28)23-20(26)29-2;;/h3,5,7-11,13H,4,6,12H2,1-2H3,(H,22,25)(H,23,26);2*1H/t13-;;/m1../s1.
What are the key properties of methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen?
methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen has a molecular weight of 455.96 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2R)-2-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]amino]phenyl]sulfonylcarbamate;molecular hydrogen is sourced from PubChem (CID 161433660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).