5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide

C12H22N2O5S2 — CID 79845643

IUPAC5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CO
InChIInChI=1S/C12H22N2O5S2/c1-4-5-14-9-12(8-11(14)10-15)21(18,19)13(2)6-7-20(3,16)17/h8-9,15H,4-7,10H2,1-3H3
InChIKeyQJQOOVGQXYZWAR-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.06
Rot. Bonds8

About 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide

5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide (PubChem CID 79845643) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
PubChem CID79845643
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CO
InChIInChI=1S/C12H22N2O5S2/c1-4-5-14-9-12(8-11(14)10-15)21(18,19)13(2)6-7-20(3,16)17/h8-9,15H,4-7,10H2,1-3H3
InChIKeyQJQOOVGQXYZWAR-UHFFFAOYSA-N
XLogP0.06
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
The IUPAC name of 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide (CID 79845643) is 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide is CCCn1cc(S(=O)(=O)N(C)CCS(C)(=O)=O)cc1CO.
What is the InChIKey of 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
The InChIKey is QJQOOVGQXYZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-4-5-14-9-12(8-11(14)10-15)21(18,19)13(2)6-7-20(3,16)17/h8-9,15H,4-7,10H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide?
5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide has a molecular weight of 338.45 g/mol, XLogP of 0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide is sourced from PubChem (CID 79845643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).