4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C13H20N2O5S — CID 114755952

IUPAC4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCC1(CCO)CC1
InChIInChI=1S/C13H20N2O5S/c1-8-10(12(17)18)15-9(2)11(8)21(19,20)14-7-13(3-4-13)5-6-16/h14-16H,3-7H2,1-2H3,(H,17,18)
InChIKeyJVQVVXDMBILOTR-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.77
Rot. Bonds7

About 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 114755952) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID114755952
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCC1(CCO)CC1
InChIInChI=1S/C13H20N2O5S/c1-8-10(12(17)18)15-9(2)11(8)21(19,20)14-7-13(3-4-13)5-6-16/h14-16H,3-7H2,1-2H3,(H,17,18)
InChIKeyJVQVVXDMBILOTR-UHFFFAOYSA-N
XLogP0.77
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 114749847
3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423568
3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81434955
4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
3,5-dimethyl-4-(pyrimidin-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423429
3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81434604
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]ethanesulfonamide
CID 114749822
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 106395284
4-[(3-hydroxycyclobutyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423053
3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81435479
4-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 106185815
4-(1-ethoxypropan-2-ylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423115

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 114755952) is 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCC1(CCO)CC1.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JVQVVXDMBILOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8-10(12(17)18)15-9(2)11(8)21(19,20)14-7-13(3-4-13)5-6-16/h14-16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114755952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).