3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate

C14H24N2O4S — CID 114612788

IUPAC3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
SMILESCC(C)n1cc(S(N)(=O)=O)cc1C(=O)OCCC(C)(C)C
InChIInChI=1S/C14H24N2O4S/c1-10(2)16-9-11(21(15,18)19)8-12(16)13(17)20-7-6-14(3,4)5/h8-10H,6-7H2,1-5H3,(H2,15,18,19)
InChIKeyMUVFFUQFINIDCR-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.31
Rot. Bonds5

About 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate

3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 114612788) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
PubChem CID114612788
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate
SMILESCC(C)n1cc(S(N)(=O)=O)cc1C(=O)OCCC(C)(C)C
InChIInChI=1S/C14H24N2O4S/c1-10(2)16-9-11(21(15,18)19)8-12(16)13(17)20-7-6-14(3,4)5/h8-10H,6-7H2,1-5H3,(H2,15,18,19)
InChIKeyMUVFFUQFINIDCR-UHFFFAOYSA-N
XLogP2.31
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate (CID 114612788) is 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate is CC(C)n1cc(S(N)(=O)=O)cc1C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is MUVFFUQFINIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-10(2)16-9-11(21(15,18)19)8-12(16)13(17)20-7-6-14(3,4)5/h8-10H,6-7H2,1-5H3,(H2,15,18,19).
What are the key properties of 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate?
3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 1-propan-2-yl-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 114612788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).