(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide

C18H15Cl3N4O3S2 — CID 100750819

About (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide

(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide (PubChem CID 100750819) has the molecular formula C18H15Cl3N4O3S2 and a molecular weight of 505.84 g/mol. Its IUPAC name is (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
• PubChem CID: 100750819
• Molecular Formula: C18H15Cl3N4O3S2
• Molecular Weight: 505.84 g/mol
• Exact Mass: 503.97
• IUPAC Name: (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
• SMILES: C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C18H15Cl3N4O3S2/c1-10(25(30(2,27)28)15-9-13(20)7-8-14(15)21)16(26)22-18-24-23-17(29-18)11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,22,24,26)/t10-/m0/s1
• InChIKey: HPPSDGTZSKJMHH-JTQLQIEISA-N
• XLogP: 4.96
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.84
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide?

The IUPAC name of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide (CID 100750819) is (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide.

What is the SMILES notation for (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide?

The canonical SMILES for (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide?

The InChIKey is HPPSDGTZSKJMHH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Cl3N4O3S2/c1-10(25(30(2,27)28)15-9-13(20)7-8-14(15)21)16(26)22-18-24-23-17(29-18)11-3-5-12(19)6-4-11/h3-10H,1-2H3,(H,22,24,26)/t10-/m0/s1.

What are the key properties of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide?

(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide has a molecular weight of 505.84 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 100750819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).