4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid

C13H22N2O5S — CID 115358273

IUPAC4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)NCC(C)(C)CO)cc1C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-4-5-15-7-10(6-11(15)12(17)18)21(19,20)14-8-13(2,3)9-16/h6-7,14,16H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyJEIWVHWOOXKSHD-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.89
Rot. Bonds8

About 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid

4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid (PubChem CID 115358273) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
PubChem CID115358273
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)NCC(C)(C)CO)cc1C(=O)O
InChIInChI=1S/C13H22N2O5S/c1-4-5-15-7-10(6-11(15)12(17)18)21(19,20)14-8-13(2,3)9-16/h6-7,14,16H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyJEIWVHWOOXKSHD-UHFFFAOYSA-N
XLogP0.89
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 66185336
4-(2-methylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 62693061
4-(2,3-dihydroxypropylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 66169532
4-(2,3-dimethylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 64571046
4-[(2-methoxy-2-oxoethyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644286
4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61403782
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546
4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61464739
4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 82925470
4-(2-prop-2-enylsulfanylethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 106426813
4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 106224200
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 60952035

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid (CID 115358273) is 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid is CCCn1cc(S(=O)(=O)NCC(C)(C)CO)cc1C(=O)O.
What is the InChIKey of 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The InChIKey is JEIWVHWOOXKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-4-5-15-7-10(6-11(15)12(17)18)21(19,20)14-8-13(2,3)9-16/h6-7,14,16H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 115358273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).