2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C13H16BrN3O2S2 — CID 103740851

IUPAC2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-8(2)6-12-15-16-13(20-12)17-21(18,19)11-5-4-9(3)7-10(11)14/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyHGPZIYDKUALSRA-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.61
Rot. Bonds5

About 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 103740851) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID103740851
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-8(2)6-12-15-16-13(20-12)17-21(18,19)11-5-4-9(3)7-10(11)14/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyHGPZIYDKUALSRA-UHFFFAOYSA-N
XLogP3.61
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 19258297
4-bromo-2-fluoro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106261821
2-amino-5-bromo-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106259755
3-amino-5-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106259695
4-(aminomethyl)-2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106089699
4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106261423
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 697506
3-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 20983490
N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 4646070
1-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 106262446
4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740834
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35539045

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 103740851) is 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is HGPZIYDKUALSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-8(2)6-12-15-16-13(20-12)17-21(18,19)11-5-4-9(3)7-10(11)14/h4-5,7-8H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 103740851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).