3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C13H21N3O4S — CID 81434955

IUPAC3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C13H21N3O4S/c1-9-11(13(17)18)15-10(2)12(9)21(19,20)14-5-8-16-6-3-4-7-16/h14-15H,3-8H2,1-2H3,(H,17,18)
InChIKeyYRCZZIIJYYWXFE-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.70
Rot. Bonds6

About 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 81434955) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID81434955
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCN1CCCC1
InChIInChI=1S/C13H21N3O4S/c1-9-11(13(17)18)15-10(2)12(9)21(19,20)14-5-8-16-6-3-4-7-16/h14-15H,3-8H2,1-2H3,(H,17,18)
InChIKeyYRCZZIIJYYWXFE-UHFFFAOYSA-N
XLogP0.70
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
ethyl 3,5-dimethyl-4-(2-piperazin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 119966598
3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423568
3,5-dimethyl-4-(prop-2-enylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423499
4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 114755952
3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81435433
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 106395284
3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81434604
4-(cyclopentyloxysulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 83229318
3-amino-2,5,6-trimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 106504797
3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81435479
4-[(3-hydroxycyclobutyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423053

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 81434955) is 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NCCN1CCCC1.
What is the InChIKey of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is YRCZZIIJYYWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-11(13(17)18)15-10(2)12(9)21(19,20)14-5-8-16-6-3-4-7-16/h14-15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81434955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).