methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C18H19ClFN3O5S — CID 92745952

IUPACmethyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)cc2Cl)cn1C
InChIInChI=1S/C18H19ClFN3O5S/c1-22-10-12(9-16(22)18(25)28-2)29(26,27)23-7-3-4-15(23)17(24)21-14-6-5-11(20)8-13(14)19/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKeyPWMOQRDYWCRQCZ-OAHLLOKOSA-N
MW443.88 g/mol
LogP2.40
Rot. Bonds5

About methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 92745952) has the molecular formula C18H19ClFN3O5S and a molecular weight of 443.88 g/mol. Its IUPAC name is methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID92745952
Molecular FormulaC18H19ClFN3O5S
Molecular Weight443.88 g/mol
Exact Mass443.07
IUPAC Namemethyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)cc2Cl)cn1C
InChIInChI=1S/C18H19ClFN3O5S/c1-22-10-12(9-16(22)18(25)28-2)29(26,27)23-7-3-4-15(23)17(24)21-14-6-5-11(20)8-13(14)19/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24)/t15-/m1/s1
InChIKeyPWMOQRDYWCRQCZ-OAHLLOKOSA-N
XLogP2.40
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53003997
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594
ethyl 4-[(2S)-2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065163
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023586
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 4-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063614
methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052568
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063627
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 92745952) is methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(F)cc2Cl)cn1C.
What is the InChIKey of methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is PWMOQRDYWCRQCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClFN3O5S/c1-22-10-12(9-16(22)18(25)28-2)29(26,27)23-7-3-4-15(23)17(24)21-14-6-5-11(20)8-13(14)19/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24)/t15-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 443.88 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 92745952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).