[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate

C18H23N3O5S — CID 42925799

IUPAC[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCc1ccc(C(C)NC(=O)COC(=O)c2cc(S(N)(=O)=O)cn2C)cc1C
InChIInChI=1S/C18H23N3O5S/c1-11-5-6-14(7-12(11)2)13(3)20-17(22)10-26-18(23)16-8-15(9-21(16)4)27(19,24)25/h5-9,13H,10H2,1-4H3,(H,20,22)(H2,19,24,25)
InChIKeyOSLLYDLZBALEPB-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.32
Rot. Bonds6

About [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate

[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 42925799) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
PubChem CID42925799
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCc1ccc(C(C)NC(=O)COC(=O)c2cc(S(N)(=O)=O)cn2C)cc1C
InChIInChI=1S/C18H23N3O5S/c1-11-5-6-14(7-12(11)2)13(3)20-17(22)10-26-18(23)16-8-15(9-21(16)4)27(19,24)25/h5-9,13H,10H2,1-4H3,(H,20,22)(H2,19,24,25)
InChIKeyOSLLYDLZBALEPB-UHFFFAOYSA-N
XLogP1.32
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate
CID 43035923
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744582
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 7211481
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 31649470
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
CID 7760656

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate (CID 42925799) is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate is Cc1ccc(C(C)NC(=O)COC(=O)c2cc(S(N)(=O)=O)cn2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is OSLLYDLZBALEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-11-5-6-14(7-12(11)2)13(3)20-17(22)10-26-18(23)16-8-15(9-21(16)4)27(19,24)25/h5-9,13H,10H2,1-4H3,(H,20,22)(H2,19,24,25).
What are the key properties of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate?
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-methyl-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 42925799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).