2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide

C14H15ClN8O3S2 — CID 55978138

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 55978138) has the molecular formula C14H15ClN8O3S2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 55978138
• Molecular Formula: C14H15ClN8O3S2
• Molecular Weight: 442.91 g/mol
• Exact Mass: 442.04
• IUPAC Name: 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CCC(C(=O)Nc1nnc(NS(C)(=O)=O)s1)n1nnc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C14H15ClN8O3S2/c1-3-10(12(24)16-13-18-19-14(27-13)21-28(2,25)26)23-20-11(17-22-23)8-4-6-9(15)7-5-8/h4-7,10H,3H2,1-2H3,(H,19,21)(H,16,18,24)
• InChIKey: PETZOHPZJNWTFB-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 144.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.91
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide (CID 55978138) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide is CCC(C(=O)Nc1nnc(NS(C)(=O)=O)s1)n1nnc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is PETZOHPZJNWTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN8O3S2/c1-3-10(12(24)16-13-18-19-14(27-13)21-28(2,25)26)23-20-11(17-22-23)8-4-6-9(15)7-5-8/h4-7,10H,3H2,1-2H3,(H,19,21)(H,16,18,24).

What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide?

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 442.91 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 55978138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).