[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C22H26N2O5S — CID 2124783

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C
InChIInChI=1S/C22H26N2O5S/c1-4-11-24-16(2)14-20(17(24)3)21(25)15-29-22(26)18-7-9-19(10-8-18)30(27,28)23-12-5-6-13-23/h4,7-10,14H,1,5-6,11-13,15H2,2-3H3
InChIKeySBGRHFQRAZSGQP-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.12
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2124783) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2124783
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C
InChIInChI=1S/C22H26N2O5S/c1-4-11-24-16(2)14-20(17(24)3)21(25)15-29-22(26)18-7-9-19(10-8-18)30(27,28)23-12-5-6-13-23/h4,7-10,14H,1,5-6,11-13,15H2,2-3H3
InChIKeySBGRHFQRAZSGQP-UHFFFAOYSA-N
XLogP3.12
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2124783) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is SBGRHFQRAZSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-11-24-16(2)14-20(17(24)3)21(25)15-29-22(26)18-7-9-19(10-8-18)30(27,28)23-12-5-6-13-23/h4,7-10,14H,1,5-6,11-13,15H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2124783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).