methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C20H25N3O5S — CID 93052568

IUPACmethyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(=O)OC)n(C)c1
InChIInChI=1S/C20H25N3O5S/c1-4-14-8-5-6-9-16(14)21-19(24)17-10-7-11-23(17)29(26,27)15-12-18(20(25)28-3)22(2)13-15/h5-6,8-9,12-13,17H,4,7,10-11H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeySGYGJMAZHLQJCR-KRWDZBQOSA-N
MW419.50 g/mol
LogP2.17
Rot. Bonds6

About methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 93052568) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID93052568
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Namemethyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(=O)OC)n(C)c1
InChIInChI=1S/C20H25N3O5S/c1-4-14-8-5-6-9-16(14)21-19(24)17-10-7-11-23(17)29(26,27)15-12-18(20(25)28-3)22(2)13-15/h5-6,8-9,12-13,17H,4,7,10-11H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeySGYGJMAZHLQJCR-KRWDZBQOSA-N
XLogP2.17
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063627
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594
ethyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052758
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 4-[2-[(2,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53003997
methyl 4-[2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052082
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023577
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[(2R)-2-[(2-chloro-4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 92745952

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 93052568) is methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(=O)OC)n(C)c1.
What is the InChIKey of methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is SGYGJMAZHLQJCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-4-14-8-5-6-9-16(14)21-19(24)17-10-7-11-23(17)29(26,27)15-12-18(20(25)28-3)22(2)13-15/h5-6,8-9,12-13,17H,4,7,10-11H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 93052568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).