3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate

C10H16N2O4S — CID 65380855

IUPAC3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
SMILESCC(C)CCOC(=O)c1cc(S(N)(=O)=O)c[nH]1
InChIInChI=1S/C10H16N2O4S/c1-7(2)3-4-16-10(13)9-5-8(6-12-9)17(11,14)15/h5-7,12H,3-4H2,1-2H3,(H2,11,14,15)
InChIKeyVQHQHOCQWLNQQO-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.87
Rot. Bonds5

About 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate

3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate (PubChem CID 65380855) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
PubChem CID65380855
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
SMILESCC(C)CCOC(=O)c1cc(S(N)(=O)=O)c[nH]1
InChIInChI=1S/C10H16N2O4S/c1-7(2)3-4-16-10(13)9-5-8(6-12-9)17(11,14)15/h5-7,12H,3-4H2,1-2H3,(H2,11,14,15)
InChIKeyVQHQHOCQWLNQQO-UHFFFAOYSA-N
XLogP0.87
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yloxyethyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65382693
N-(4-methylpentan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65388360
N-(1-methoxypentan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65381999
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
N-(3-methyl-2-propan-2-ylbutyl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 102915536
N-(1-methylsulfonylpropan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65380794
3-methylbutyl 1-(2-methoxyethyl)-4-sulfamoylpyrrole-2-carboxylate
CID 114612712
3-methylbutyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526036
3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23274332
N-propyl-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65375918
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
N-(1-cyclopropylpropan-2-yl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65387153

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate (CID 65380855) is 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate is CC(C)CCOC(=O)c1cc(S(N)(=O)=O)c[nH]1.
What is the InChIKey of 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate?
The InChIKey is VQHQHOCQWLNQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-7(2)3-4-16-10(13)9-5-8(6-12-9)17(11,14)15/h5-7,12H,3-4H2,1-2H3,(H2,11,14,15).
What are the key properties of 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate?
3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 65380855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).