methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate

C19H24FN3O4S — CID 2810189

IUPACmethyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(F)cc3)CC2)n1C
InChIInChI=1S/C19H24FN3O4S/c1-21-17(19(24)27-2)8-9-18(21)28(25,26)23-11-3-10-22(12-13-23)14-15-4-6-16(20)7-5-15/h4-9H,3,10-14H2,1-2H3
InChIKeyNQZLLYIBXHIBJQ-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.85
Rot. Bonds5

About methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate

methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate (PubChem CID 2810189) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
PubChem CID2810189
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Namemethyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(F)cc3)CC2)n1C
InChIInChI=1S/C19H24FN3O4S/c1-21-17(19(24)27-2)8-9-18(21)28(25,26)23-11-3-10-22(12-13-23)14-15-4-6-16(20)7-5-15/h4-9H,3,10-14H2,1-2H3
InChIKeyNQZLLYIBXHIBJQ-UHFFFAOYSA-N
XLogP1.85
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate (CID 2810189) is methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(F)cc3)CC2)n1C.
What is the InChIKey of methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is NQZLLYIBXHIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-21-17(19(24)27-2)8-9-18(21)28(25,26)23-11-3-10-22(12-13-23)14-15-4-6-16(20)7-5-15/h4-9H,3,10-14H2,1-2H3.
What are the key properties of methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate?
methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2810189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).