methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

C19H23N3O5S — CID 53052080

IUPACmethyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cn1C
InChIInChI=1S/C19H23N3O5S/c1-13-6-8-14(9-7-13)20-18(23)16-5-4-10-22(16)28(25,26)15-11-17(19(24)27-3)21(2)12-15/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,20,23)
InChIKeySCTYTLNOAHUXGI-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.91
Rot. Bonds5

About methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (PubChem CID 53052080) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
PubChem CID53052080
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namemethyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cn1C
InChIInChI=1S/C19H23N3O5S/c1-13-6-8-14(9-7-13)20-18(23)16-5-4-10-22(16)28(25,26)15-11-17(19(24)27-3)21(2)12-15/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,20,23)
InChIKeySCTYTLNOAHUXGI-UHFFFAOYSA-N
XLogP1.91
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023577
methyl 4-[(2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052605
methyl 4-[(2R)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063594
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023586
ethyl 4-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052653
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
methyl 1-methyl-4-[(2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052612

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (CID 53052080) is methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C)cc2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The InChIKey is SCTYTLNOAHUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13-6-8-14(9-7-13)20-18(23)16-5-4-10-22(16)28(25,26)15-11-17(19(24)27-3)21(2)12-15/h6-9,11-12,16H,4-5,10H2,1-3H3,(H,20,23).
What are the key properties of methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 53052080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).