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

C20H25N3O6S — CID 53023577

IUPACmethyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-4-29-15-9-7-14(8-10-15)21-19(24)17-6-5-11-23(17)30(26,27)16-12-18(20(25)28-3)22(2)13-16/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,21,24)
InChIKeyWEPAZBMJAFCFNP-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.00
Rot. Bonds7

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

methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53023577) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53023577
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Namemethyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1
InChIInChI=1S/C20H25N3O6S/c1-4-29-15-9-7-14(8-10-15)21-19(24)17-6-5-11-23(17)30(26,27)16-12-18(20(25)28-3)22(2)13-16/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,21,24)
InChIKeyWEPAZBMJAFCFNP-UHFFFAOYSA-N
XLogP2.00
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
ethyl 4-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052653
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052543
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052605
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023586

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53023577) is methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1.
What is the InChIKey of methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is WEPAZBMJAFCFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-4-29-15-9-7-14(8-10-15)21-19(24)17-6-5-11-23(17)30(26,27)16-12-18(20(25)28-3)22(2)13-16/h7-10,12-13,17H,4-6,11H2,1-3H3,(H,21,24).
What are the key properties of methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53023577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).