ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate

C21H27N3O5S — CID 20945213

IUPACethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-4-29-21(26)16-8-10-17(11-9-16)23-30(27,28)19-15(3)22-14(2)18(19)20(25)24-12-6-5-7-13-24/h8-11,22-23H,4-7,12-13H2,1-3H3
InChIKeyXZZFIYYRLXZTII-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate

ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate (PubChem CID 20945213) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate
PubChem CID20945213
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nameethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-4-29-21(26)16-8-10-17(11-9-16)23-30(27,28)19-15(3)22-14(2)18(19)20(25)24-12-6-5-7-13-24/h8-11,22-23H,4-7,12-13H2,1-3H3
InChIKeyXZZFIYYRLXZTII-UHFFFAOYSA-N
XLogP3.24
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate (CID 20945213) is ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate?
The InChIKey is XZZFIYYRLXZTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-29-21(26)16-8-10-17(11-9-16)23-30(27,28)19-15(3)22-14(2)18(19)20(25)24-12-6-5-7-13-24/h8-11,22-23H,4-7,12-13H2,1-3H3.
What are the key properties of ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate?
ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate has a molecular weight of 433.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonylamino]benzoate is sourced from PubChem (CID 20945213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).