5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C11H14N4O4S3 — CID 54586312

IUPAC5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N4O4S3/c1-3-15(10-13-14-11(20-10)21(12,16)17)22(18,19)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,12,16,17)
InChIKeyMAOWENWILJGFQA-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.71
Rot. Bonds5

About 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 54586312) has the molecular formula C11H14N4O4S3 and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID54586312
Molecular FormulaC11H14N4O4S3
Molecular Weight362.46 g/mol
Exact Mass362.02
IUPAC Name5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14N4O4S3/c1-3-15(10-13-14-11(20-10)21(12,16)17)22(18,19)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,12,16,17)
InChIKeyMAOWENWILJGFQA-UHFFFAOYSA-N
XLogP0.71
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-methylphenyl)sulfonyl-1,3,4-thiadiazole-2-sulfonamide
CID 100967612
2-[2-[ethyl-(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 20983647
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
4-bromo-N-ethyl-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63420834
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54004952
2-sulfamoyl-5-(N-sulfinatoanilino)-1,3,4-thiadiazole
CID 174632639
2-amino-N-ethyl-N-(4-methylphenyl)pyridine-4-sulfonamide
CID 62158760
N-(2-aminoethyl)-N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 44622187
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 54586312) is 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CCN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is MAOWENWILJGFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S3/c1-3-15(10-13-14-11(20-10)21(12,16)17)22(18,19)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,12,16,17).
What are the key properties of 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 362.46 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(4-methylphenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 54586312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).