methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate

C25H25ClN2O6S2 — CID 23995754

IUPACmethyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(S(=O)(=O)c2cccc(Cl)c2)C1c1cccs1
InChIInChI=1S/C25H25ClN2O6S2/c1-33-18-10-8-16(9-11-18)15-27-24(29)21-14-20(25(30)34-2)23(22-7-4-12-35-22)28(21)36(31,32)19-6-3-5-17(26)13-19/h3-13,20-21,23H,14-15H2,1-2H3,(H,27,29)
InChIKeyYROLGGZTICCTQR-UHFFFAOYSA-N
MW549.07 g/mol
LogP4.02
Rot. Bonds8

About methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate

methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 23995754) has the molecular formula C25H25ClN2O6S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID23995754
Molecular FormulaC25H25ClN2O6S2
Molecular Weight549.07 g/mol
Exact Mass548.08
IUPAC Namemethyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(S(=O)(=O)c2cccc(Cl)c2)C1c1cccs1
InChIInChI=1S/C25H25ClN2O6S2/c1-33-18-10-8-16(9-11-18)15-27-24(29)21-14-20(25(30)34-2)23(22-7-4-12-35-22)28(21)36(31,32)19-6-3-5-17(26)13-19/h3-13,20-21,23H,14-15H2,1-2H3,(H,27,29)
InChIKeyYROLGGZTICCTQR-UHFFFAOYSA-N
XLogP4.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 23995754) is methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)NCc2ccc(OC)cc2)N(S(=O)(=O)c2cccc(Cl)c2)C1c1cccs1.
What is the InChIKey of methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is YROLGGZTICCTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S2/c1-33-18-10-8-16(9-11-18)15-27-24(29)21-14-20(25(30)34-2)23(22-7-4-12-35-22)28(21)36(31,32)19-6-3-5-17(26)13-19/h3-13,20-21,23H,14-15H2,1-2H3,(H,27,29).
What are the key properties of methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate?
methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 549.07 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chlorophenyl)sulfonyl-5-[(4-methoxyphenyl)methylcarbamoyl]-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 23995754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).