3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate

C13H22N2O5S — CID 114612712

IUPAC3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
SMILESCOCCn1cc(S(N)(=O)=O)cc1C(=O)OCCC(C)C
InChIInChI=1S/C13H22N2O5S/c1-10(2)4-6-20-13(16)12-8-11(21(14,17)18)9-15(12)5-7-19-3/h8-10H,4-7H2,1-3H3,(H2,14,17,18)
InChIKeyLSLVOKLAWDYPJT-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.98
Rot. Bonds8

About 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate

3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 114612712) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
PubChem CID114612712
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
SMILESCOCCn1cc(S(N)(=O)=O)cc1C(=O)OCCC(C)C
InChIInChI=1S/C13H22N2O5S/c1-10(2)4-6-20-13(16)12-8-11(21(14,17)18)9-15(12)5-7-19-3/h8-10H,4-7H2,1-3H3,(H2,14,17,18)
InChIKeyLSLVOKLAWDYPJT-UHFFFAOYSA-N
XLogP0.98
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylpentyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612732
1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylic acid
CID 114612786
2-methylpropyl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612702
1-(2-methoxyethyl)-N-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 114611998
3-methylbutyl 4-chlorosulfonyl-1-ethylpyrrole-2-carboxylate
CID 114611749
N-(2,2-difluoroethyl)-1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxamide
CID 114612444
butyl 4-chlorosulfonyl-1-(2-methoxyethyl)pyrrole-2-carboxylate
CID 114611671
1-(2-methoxyethyl)-N-(2-methylbutan-2-yl)-4-sulfamoylpyrrole-2-carboxamide
CID 114611880
3-methylbutyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65396394
2-methylpropyl 4-sulfamoyl-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114612703
1-(2-methoxyethyl)-N-pentyl-4-sulfamoylpyrrole-2-carboxamide
CID 114611929
butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612651

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate (CID 114612712) is 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate is COCCn1cc(S(N)(=O)=O)cc1C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is LSLVOKLAWDYPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-10(2)4-6-20-13(16)12-8-11(21(14,17)18)9-15(12)5-7-19-3/h8-10H,4-7H2,1-3H3,(H2,14,17,18).
What are the key properties of 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate?
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 114612712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).