3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide

C11H12ClN3O3S2 — CID 106000069

IUPAC3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CO)c(Cl)c2)s1
InChIInChI=1S/C11H12ClN3O3S2/c1-2-10-13-14-11(19-10)15-20(17,18)8-4-3-7(6-16)9(12)5-8/h3-5,16H,2,6H2,1H3,(H,14,15)
InChIKeyBHIOIMKNIHHJLM-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.05
Rot. Bonds5

About 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide

3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide (PubChem CID 106000069) has the molecular formula C11H12ClN3O3S2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
PubChem CID106000069
Molecular FormulaC11H12ClN3O3S2
Molecular Weight333.82 g/mol
Exact Mass333.00
IUPAC Name3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CO)c(Cl)c2)s1
InChIInChI=1S/C11H12ClN3O3S2/c1-2-10-13-14-11(19-10)15-20(17,18)8-4-3-7(6-16)9(12)5-8/h3-5,16H,2,6H2,1H3,(H,14,15)
InChIKeyBHIOIMKNIHHJLM-UHFFFAOYSA-N
XLogP2.05
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106089720
4-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 103740801
2,5-dichloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(hydroxymethyl)benzenesulfonamide
CID 106000088
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 20983487
3-chloro-N-ethyl-4-(hydroxymethyl)benzenesulfonamide
CID 107090660
3-(aminomethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzenesulfonamide
CID 106089691
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
3-[(3,4-dichlorophenyl)sulfonylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 29410650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide (CID 106000069) is 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(CO)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide?
The InChIKey is BHIOIMKNIHHJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3S2/c1-2-10-13-14-11(19-10)15-20(17,18)8-4-3-7(6-16)9(12)5-8/h3-5,16H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide?
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide has a molecular weight of 333.82 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide is sourced from PubChem (CID 106000069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).