methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H18ClNO5S — CID 96542870

IUPACmethyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S(=O)(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C17H18ClNO5S/c1-9-14(17(21)24-4)10(2)19-15(9)16(20)11(3)25(22,23)13-8-6-5-7-12(13)18/h5-8,11,19H,1-4H3/t11-/m0/s1
InChIKeyUUYOPOPEWXPTFB-NSHDSACASA-N
MW383.85 g/mol
LogP3.12
Rot. Bonds5

About methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 96542870) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID96542870
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Namemethyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S(=O)(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C17H18ClNO5S/c1-9-14(17(21)24-4)10(2)19-15(9)16(20)11(3)25(22,23)13-8-6-5-7-12(13)18/h5-8,11,19H,1-4H3/t11-/m0/s1
InChIKeyUUYOPOPEWXPTFB-NSHDSACASA-N
XLogP3.12
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2R)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 96542869
methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261
methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94199262
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
methyl 5-[(2R)-2-[2-(2-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7847319
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16521881
2-(2-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64641558
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 40927541
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 96542870) is methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)S(=O)(=O)c2ccccc2Cl)c1C.
What is the InChIKey of methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UUYOPOPEWXPTFB-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-9-14(17(21)24-4)10(2)19-15(9)16(20)11(3)25(22,23)13-8-6-5-7-12(13)18/h5-8,11,19H,1-4H3/t11-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-(2-chlorophenyl)sulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 96542870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).