ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C21H26ClN3O7S — CID 93052771

IUPACethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2c(Cl)cc(OC)cc2OC)cn1C
InChIInChI=1S/C21H26ClN3O7S/c1-5-32-21(27)17-11-14(12-24(17)2)33(28,29)25-8-6-7-16(25)20(26)23-19-15(22)9-13(30-3)10-18(19)31-4/h9-12,16H,5-8H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyICEHXSGTWHBDRT-INIZCTEOSA-N
MW499.97 g/mol
LogP2.66
Rot. Bonds8

About ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 93052771) has the molecular formula C21H26ClN3O7S and a molecular weight of 499.97 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID93052771
Molecular FormulaC21H26ClN3O7S
Molecular Weight499.97 g/mol
Exact Mass499.12
IUPAC Nameethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2c(Cl)cc(OC)cc2OC)cn1C
InChIInChI=1S/C21H26ClN3O7S/c1-5-32-21(27)17-11-14(12-24(17)2)33(28,29)25-8-6-7-16(25)20(26)23-19-15(22)9-13(30-3)10-18(19)31-4/h9-12,16H,5-8H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyICEHXSGTWHBDRT-INIZCTEOSA-N
XLogP2.66
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052653
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623
ethyl 4-[2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023614
ethyl 4-[(2R)-2-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052662
ethyl 4-[(2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052654
ethyl 4-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004035
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
ethyl 1-methyl-4-[2-(2-methylbutan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004039
ethyl 4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065169
ethyl 4-[(2S)-2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063662
methyl 4-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023586
ethyl 4-[2-[(3-acetylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 93052771) is ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2c(Cl)cc(OC)cc2OC)cn1C.
What is the InChIKey of ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is ICEHXSGTWHBDRT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26ClN3O7S/c1-5-32-21(27)17-11-14(12-24(17)2)33(28,29)25-8-6-7-16(25)20(26)23-19-15(22)9-13(30-3)10-18(19)31-4/h9-12,16H,5-8H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[(2-chloro-4,6-dimethoxyphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 93052771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).