4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C12H15N3O4S4 — CID 100574277

IUPAC4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H15N3O4S4/c1-3-8-20-12-14-13-11(21-12)15-23(18,19)10-6-4-9(5-7-10)22(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyMYRVEVIJGKHOEC-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.24
Rot. Bonds7

About 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 100574277) has the molecular formula C12H15N3O4S4 and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID100574277
Molecular FormulaC12H15N3O4S4
Molecular Weight393.54 g/mol
Exact Mass392.99
IUPAC Name4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESCCCSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H15N3O4S4/c1-3-8-20-12-14-13-11(21-12)15-23(18,19)10-6-4-9(5-7-10)22(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyMYRVEVIJGKHOEC-UHFFFAOYSA-N
XLogP2.24
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100668931
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432
2-[[5-[(4-iodophenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283779
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 66905609
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
4-cyclohexyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35539079
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
4-[2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418416
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
2-methyl-3-[methyl(methylsulfonyl)amino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100516477
2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283396
5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 18130788

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 100574277) is 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCCSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is MYRVEVIJGKHOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S4/c1-3-8-20-12-14-13-11(21-12)15-23(18,19)10-6-4-9(5-7-10)22(2,16)17/h4-7H,3,8H2,1-2H3,(H,13,15).
What are the key properties of 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?
4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 393.54 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 100574277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).