ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate

C12H18N2O7S — CID 97306609

IUPACethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N[C@@H](CO)C(=O)OC)cn1C
InChIInChI=1S/C12H18N2O7S/c1-4-21-12(17)10-5-8(6-14(10)2)22(18,19)13-9(7-15)11(16)20-3/h5-6,9,13,15H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyYYWBJRUVVBETML-VIFPVBQESA-N
MW334.35 g/mol
LogP-0.99
Rot. Bonds7

About ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate

ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 97306609) has the molecular formula C12H18N2O7S and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID97306609
Molecular FormulaC12H18N2O7S
Molecular Weight334.35 g/mol
Exact Mass334.08
IUPAC Nameethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N[C@@H](CO)C(=O)OC)cn1C
InChIInChI=1S/C12H18N2O7S/c1-4-21-12(17)10-5-8(6-14(10)2)22(18,19)13-9(7-15)11(16)20-3/h5-6,9,13,15H,4,7H2,1-3H3/t9-/m0/s1
InChIKeyYYWBJRUVVBETML-VIFPVBQESA-N
XLogP-0.99
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

(2S)-2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142375
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-3-methoxypropanoic acid
CID 81078661
ethyl 1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxylate
CID 46271592
ethyl 1-methyl-4-(thiophen-2-ylmethylsulfamoyl)pyrrole-2-carboxylate
CID 22515786
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280
4-(1,3-dihydroxypropan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 65312614
4-(1-hydroxybutan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 43498989
methyl 1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 121294894
ethyl 1-methyl-4-(oxolan-2-ylmethylsulfamoyl)pyrrole-2-carboxylate
CID 6623831
methyl 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3-hydroxypropanoate
CID 62065532
methyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)sulfonylamino]-3-hydroxypropanoate
CID 43624369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate (CID 97306609) is ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N[C@@H](CO)C(=O)OC)cn1C.
What is the InChIKey of ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is YYWBJRUVVBETML-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O7S/c1-4-21-12(17)10-5-8(6-14(10)2)22(18,19)13-9(7-15)11(16)20-3/h5-6,9,13,15H,4,7H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 97306609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).