4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C12H18N2O6S — CID 114948672

IUPAC4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(CC1(O)CCOCC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H18N2O6S/c1-14(8-12(17)2-4-20-5-3-12)21(18,19)9-6-10(11(15)16)13-7-9/h6-7,13,17H,2-5,8H2,1H3,(H,15,16)
InChIKeyUUYHVHOPTHLHSP-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.13
Rot. Bonds5

About 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 114948672) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID114948672
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCN(CC1(O)CCOCC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H18N2O6S/c1-14(8-12(17)2-4-20-5-3-12)21(18,19)9-6-10(11(15)16)13-7-9/h6-7,13,17H,2-5,8H2,1H3,(H,15,16)
InChIKeyUUYHVHOPTHLHSP-UHFFFAOYSA-N
XLogP-0.13
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 114948669
5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 114948674
4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-sulfonamide
CID 114951778
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868
4-[2-methoxyethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61042051
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 114951826
4-[furan-3-ylmethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61422202
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 139012579
4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43578503
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 114948672) is 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is CN(CC1(O)CCOCC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is UUYHVHOPTHLHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-14(8-12(17)2-4-20-5-3-12)21(18,19)9-6-10(11(15)16)13-7-9/h6-7,13,17H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).