pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate

C13H22N2O4S — CID 102988547

IUPACpentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
SMILESCCCC(C)OC(=O)c1cc(S(N)(=O)=O)cn1C(C)C
InChIInChI=1S/C13H22N2O4S/c1-5-6-10(4)19-13(16)12-7-11(20(14,17)18)8-15(12)9(2)3/h7-10H,5-6H2,1-4H3,(H2,14,17,18)
InChIKeyIMLSEFOKUVGZJW-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.06
Rot. Bonds6

About pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate

pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 102988547) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
PubChem CID102988547
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namepentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
SMILESCCCC(C)OC(=O)c1cc(S(N)(=O)=O)cn1C(C)C
InChIInChI=1S/C13H22N2O4S/c1-5-6-10(4)19-13(16)12-7-11(20(14,17)18)8-15(12)9(2)3/h7-10H,5-6H2,1-4H3,(H2,14,17,18)
InChIKeyIMLSEFOKUVGZJW-UHFFFAOYSA-N
XLogP2.06
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpentyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
CID 103286182
ethyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
CID 114612614
butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612651
3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
CID 114612788
N-ethyl-1-propan-2-yl-N-propyl-4-sulfamoylpyrrole-2-carboxamide
CID 114612110
pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 102983089
N-(4-methylpentyl)-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612342
N-(4-methylpentan-2-yl)-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612172
pentan-2-yl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103724570
N-(cyclopropylmethyl)-N-ethyl-1-propan-2-yl-4-sulfamoylpyrrole-2-carboxamide
CID 114612366
5-(3-methylpyrrolidine-1-carbonyl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 114612226
2-methylpropyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612702

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate (CID 102988547) is pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate is CCCC(C)OC(=O)c1cc(S(N)(=O)=O)cn1C(C)C.
What is the InChIKey of pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is IMLSEFOKUVGZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-5-6-10(4)19-13(16)12-7-11(20(14,17)18)8-15(12)9(2)3/h7-10H,5-6H2,1-4H3,(H2,14,17,18).
What are the key properties of pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 102988547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).