3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C13H15ClN2O3S2 — CID 107090869

IUPAC3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2ccc(CO)c(Cl)c2)s1
InChIInChI=1S/C13H15ClN2O3S2/c1-8-6-15-13(20-8)9(2)16-21(18,19)11-4-3-10(7-17)12(14)5-11/h3-6,9,16-17H,7H2,1-2H3
InChIKeyOMVNWYATRNGHHG-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.64
Rot. Bonds5

About 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide

3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 107090869) has the molecular formula C13H15ClN2O3S2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID107090869
Molecular FormulaC13H15ClN2O3S2
Molecular Weight346.86 g/mol
Exact Mass346.02
IUPAC Name3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cnc(C(C)NS(=O)(=O)c2ccc(CO)c(Cl)c2)s1
InChIInChI=1S/C13H15ClN2O3S2/c1-8-6-15-13(20-8)9(2)16-21(18,19)11-4-3-10(7-17)12(14)5-11/h3-6,9,16-17H,7H2,1-2H3
InChIKeyOMVNWYATRNGHHG-UHFFFAOYSA-N
XLogP2.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 107090869) is 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is Cc1cnc(C(C)NS(=O)(=O)c2ccc(CO)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is OMVNWYATRNGHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S2/c1-8-6-15-13(20-8)9(2)16-21(18,19)11-4-3-10(7-17)12(14)5-11/h3-6,9,16-17H,7H2,1-2H3.
What are the key properties of 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 346.86 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hydroxymethyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 107090869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).