methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate

C12H18N2O4S — CID 22551924

IUPACmethyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c[nH]1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11-8-10(9-13-11)19(16,17)14-6-4-2-3-5-7-14/h8-9,13H,2-7H2,1H3
InChIKeyYHVLCWWBMDXSSW-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.37
Rot. Bonds3

About methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate

methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate (PubChem CID 22551924) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate
PubChem CID22551924
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c[nH]1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11-8-10(9-13-11)19(16,17)14-6-4-2-3-5-7-14/h8-9,13H,2-7H2,1H3
InChIKeyYHVLCWWBMDXSSW-UHFFFAOYSA-N
XLogP1.37
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate (CID 22551924) is methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)c[nH]1.
What is the InChIKey of methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate?
The InChIKey is YHVLCWWBMDXSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-12(15)11-8-10(9-13-11)19(16,17)14-6-4-2-3-5-7-14/h8-9,13H,2-7H2,1H3.
What are the key properties of methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate?
methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-1-ylsulfonyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22551924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).