4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C12H16F2N2O4S — CID 146137498

IUPAC4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CC(F)F)CC2CCC2)c[nH]1
InChIInChI=1S/C12H16F2N2O4S/c13-11(14)7-16(6-8-2-1-3-8)21(19,20)9-4-10(12(17)18)15-5-9/h4-5,8,11,15H,1-3,6-7H2,(H,17,18)
InChIKeyLLJLXXYTRLIOLR-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.77
Rot. Bonds7

About 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 146137498) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID146137498
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CC(F)F)CC2CCC2)c[nH]1
InChIInChI=1S/C12H16F2N2O4S/c13-11(14)7-16(6-8-2-1-3-8)21(19,20)9-4-10(12(17)18)15-5-9/h4-5,8,11,15H,1-3,6-7H2,(H,17,18)
InChIKeyLLJLXXYTRLIOLR-UHFFFAOYSA-N
XLogP1.77
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 107478999
4-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 62546053
4-[cycloheptyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43613838
4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 60952307
4-[ethyl(2-methylbutyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79477252
4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43311208
5-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyl-1H-pyrrole-3-sulfonamide
CID 107402894
4-[ethyl-(2-methoxy-2-oxoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 54997976
4-[cyclopropyl(propyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43270298
N-(cyclobutylmethyl)-N-ethyl-5-[(propan-2-ylamino)methyl]-1H-pyrrole-3-sulfonamide
CID 107402936

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 146137498) is 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N(CC(F)F)CC2CCC2)c[nH]1.
What is the InChIKey of 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is LLJLXXYTRLIOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c13-11(14)7-16(6-8-2-1-3-8)21(19,20)9-4-10(12(17)18)15-5-9/h4-5,8,11,15H,1-3,6-7H2,(H,17,18).
What are the key properties of 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146137498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).