methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C19H22ClN3O6S — CID 53023586

IUPACmethyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(OC)c(Cl)c2)cn1C
InChIInChI=1S/C19H22ClN3O6S/c1-22-11-13(10-16(22)19(25)29-3)30(26,27)23-8-4-5-15(23)18(24)21-12-6-7-17(28-2)14(20)9-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,21,24)
InChIKeyIETSXGGGSJDXGW-UHFFFAOYSA-N
MW455.92 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53023586) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53023586
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Namemethyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(OC)c(Cl)c2)cn1C
InChIInChI=1S/C19H22ClN3O6S/c1-22-11-13(10-16(22)19(25)29-3)30(26,27)23-8-4-5-15(23)18(24)21-12-6-7-17(28-2)14(20)9-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,21,24)
InChIKeyIETSXGGGSJDXGW-UHFFFAOYSA-N
XLogP2.27
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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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-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623
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
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
methyl 4-[2-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023577
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-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53023586) is methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(OC)c(Cl)c2)cn1C.
What is the InChIKey of methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is IETSXGGGSJDXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-22-11-13(10-16(22)19(25)29-3)30(26,27)23-8-4-5-15(23)18(24)21-12-6-7-17(28-2)14(20)9-12/h6-7,9-11,15H,4-5,8H2,1-3H3,(H,21,24).
What are the key properties of methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53023586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).