4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide

C12H15N3O3S2 — CID 66150499

IUPAC4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2ncc(CO)n2C)cc1
InChIInChI=1S/C12H15N3O3S2/c1-13-20(17,18)11-5-3-10(4-6-11)19-12-14-7-9(8-16)15(12)2/h3-7,13,16H,8H2,1-2H3
InChIKeyNZCLYQMNWPIZQD-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.97
Rot. Bonds5

About 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide

4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide (PubChem CID 66150499) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide
PubChem CID66150499
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2ncc(CO)n2C)cc1
InChIInChI=1S/C12H15N3O3S2/c1-13-20(17,18)11-5-3-10(4-6-11)19-12-14-7-9(8-16)15(12)2/h3-7,13,16H,8H2,1-2H3
InChIKeyNZCLYQMNWPIZQD-UHFFFAOYSA-N
XLogP0.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide (CID 66150499) is 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Sc2ncc(CO)n2C)cc1.
What is the InChIKey of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide?
The InChIKey is NZCLYQMNWPIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-13-20(17,18)11-5-3-10(4-6-11)19-12-14-7-9(8-16)15(12)2/h3-7,13,16H,8H2,1-2H3.
What are the key properties of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide?
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 66150499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).