[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C19H23N3O6S — CID 55540515

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)n(C)c1
InChIInChI=1S/C19H23N3O6S/c1-12(18(23)21-15-8-9-27-17-7-5-4-6-14(15)17)28-19(24)16-10-13(11-22(16)3)29(25,26)20-2/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,21,23)
InChIKeyWAKUCWSJBAWHFA-UHFFFAOYSA-N
MW421.48 g/mol
LogP1.12
Rot. Bonds6

About [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 55540515) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID55540515
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)n(C)c1
InChIInChI=1S/C19H23N3O6S/c1-12(18(23)21-15-8-9-27-17-7-5-4-6-14(15)17)28-19(24)16-10-13(11-22(16)3)29(25,26)20-2/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,21,23)
InChIKeyWAKUCWSJBAWHFA-UHFFFAOYSA-N
XLogP1.12
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55526351
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55523609
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 97185800
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 55523858
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-phenylphenoxy)propanamide
CID 46421464
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55540332
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 55526216
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648554
2-carbamothioyl-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 62365398
N-(3,4-dihydro-2H-chromen-4-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077858

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 55540515) is [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OC(C)C(=O)NC2CCOc3ccccc32)n(C)c1.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is WAKUCWSJBAWHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12(18(23)21-15-8-9-27-17-7-5-4-6-14(15)17)28-19(24)16-10-13(11-22(16)3)29(25,26)20-2/h4-7,10-12,15,20H,8-9H2,1-3H3,(H,21,23).
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 55540515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).