[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C15H16N2O5S — CID 8740721

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H16N2O5S/c1-17-8-4-7-13(17)15(19)22-10-14(18)16-11-5-3-6-12(9-11)23(2,20)21/h3-9H,10H2,1-2H3,(H,16,18)
InChIKeyHPNNQWKBCJLQSW-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.22
Rot. Bonds5

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 8740721) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID8740721
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H16N2O5S/c1-17-8-4-7-13(17)15(19)22-10-14(18)16-11-5-3-6-12(9-11)23(2,20)21/h3-9H,10H2,1-2H3,(H,16,18)
InChIKeyHPNNQWKBCJLQSW-UHFFFAOYSA-N
XLogP1.22
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886696
[2-(2,6-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2409973
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993682
[2-(2,3-dimethylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284608
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 2629196
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7284641
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3458466

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 8740721) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is HPNNQWKBCJLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-17-8-4-7-13(17)15(19)22-10-14(18)16-11-5-3-6-12(9-11)23(2,20)21/h3-9H,10H2,1-2H3,(H,16,18).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 8740721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).