4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C12H20N2O4S — CID 63843659

IUPAC4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCCC(CC)C(C)NS(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H20N2O4S/c1-4-9(5-2)8(3)14-19(17,18)10-6-11(12(15)16)13-7-10/h6-9,13-14H,4-5H2,1-3H3,(H,15,16)
InChIKeyXGKXVDMQHUPLKX-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.82
Rot. Bonds7

About 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid

4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 63843659) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID63843659
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCCC(CC)C(C)NS(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H20N2O4S/c1-4-9(5-2)8(3)14-19(17,18)10-6-11(12(15)16)13-7-10/h6-9,13-14H,4-5H2,1-3H3,(H,15,16)
InChIKeyXGKXVDMQHUPLKX-UHFFFAOYSA-N
XLogP1.82
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780827
5-(aminomethyl)-N-(3-ethylpentan-2-yl)-1H-pyrrole-3-sulfonamide
CID 114141293
4-(dicyclopropylmethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61482761
4-[1-(4-methoxyphenyl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 146121429
4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038
4-[(3-hydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65034109
4-[1-(furan-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43535672
4-[1-(3-bromophenyl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43701897
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 66186719
4-[[(1S)-1-(3-chlorophenyl)ethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81352467
4-[[(1R)-1-pyridin-2-ylethyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81400706
5-bromo-4-(3-ethylpentan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 63843662

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 63843659) is 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid is CCC(CC)C(C)NS(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is XGKXVDMQHUPLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-9(5-2)8(3)14-19(17,18)10-6-11(12(15)16)13-7-10/h6-9,13-14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 63843659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).