methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

C18H22N2O6S — CID 20938580

IUPACmethyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(c3cc(OC)ccc3OC)C2)c[nH]1
InChIInChI=1S/C18H22N2O6S/c1-24-13-4-5-17(25-2)15(8-13)12-6-7-20(11-12)27(22,23)14-9-16(19-10-14)18(21)26-3/h4-5,8-10,12,19H,6-7,11H2,1-3H3
InChIKeyHBIPBKQAYGQLMG-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.00
Rot. Bonds6

About methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 20938580) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID20938580
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Namemethyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCC(c3cc(OC)ccc3OC)C2)c[nH]1
InChIInChI=1S/C18H22N2O6S/c1-24-13-4-5-17(25-2)15(8-13)12-6-7-20(11-12)27(22,23)14-9-16(19-10-14)18(21)26-3/h4-5,8-10,12,19H,6-7,11H2,1-3H3
InChIKeyHBIPBKQAYGQLMG-UHFFFAOYSA-N
XLogP2.00
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (CID 20938580) is methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCC(c3cc(OC)ccc3OC)C2)c[nH]1.
What is the InChIKey of methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is HBIPBKQAYGQLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-24-13-4-5-17(25-2)15(8-13)12-6-7-20(11-12)27(22,23)14-9-16(19-10-14)18(21)26-3/h4-5,8-10,12,19H,6-7,11H2,1-3H3.
What are the key properties of methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).