methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate

C21H27N3O5S — CID 55632906

IUPACmethyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-23-15-18(30(27,28)24-12-4-3-5-13-24)14-19(23)20(25)22-11-10-16-6-8-17(9-7-16)21(26)29-2/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,22,25)
InChIKeyFPGCPOMGZOPEGR-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.96
Rot. Bonds7

About methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate

methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate (PubChem CID 55632906) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate
PubChem CID55632906
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Namemethyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-23-15-18(30(27,28)24-12-4-3-5-13-24)14-19(23)20(25)22-11-10-16-6-8-17(9-7-16)21(26)29-2/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,22,25)
InChIKeyFPGCPOMGZOPEGR-UHFFFAOYSA-N
XLogP1.96
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate (CID 55632906) is methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1.
What is the InChIKey of methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate?
The InChIKey is FPGCPOMGZOPEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-23-15-18(30(27,28)24-12-4-3-5-13-24)14-19(23)20(25)22-11-10-16-6-8-17(9-7-16)21(26)29-2/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,22,25).
What are the key properties of methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate?
methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate has a molecular weight of 433.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]ethyl]benzoate is sourced from PubChem (CID 55632906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).