N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide

C20H19BrClN5O4S2 — CID 17193875

About N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide

N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide (PubChem CID 17193875) has the molecular formula C20H19BrClN5O4S2 and a molecular weight of 572.89 g/mol. Its IUPAC name is N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
• PubChem CID: 17193875
• Molecular Formula: C20H19BrClN5O4S2
• Molecular Weight: 572.89 g/mol
• Exact Mass: 570.98
• IUPAC Name: N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
• SMILES: O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1
• InChI: InChI=1S/C20H19BrClN5O4S2/c21-13-5-7-14(8-6-13)33(30,31)24-12-9-17(28)25-20-27-26-18(32-20)10-11-23-19(29)15-3-1-2-4-16(15)22/h1-8,24H,9-12H2,(H,23,29)(H,25,27,28)
• InChIKey: OUHUNOGTVFKHLN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 130.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.89
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

The IUPAC name of N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide (CID 17193875) is N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide.

What is the SMILES notation for N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

The canonical SMILES for N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1.

What is the InChIKey of N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

The InChIKey is OUHUNOGTVFKHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN5O4S2/c21-13-5-7-14(8-6-13)33(30,31)24-12-9-17(28)25-20-27-26-18(32-20)10-11-23-19(29)15-3-1-2-4-16(15)22/h1-8,24H,9-12H2,(H,23,29)(H,25,27,28).

What are the key properties of N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide?

N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide has a molecular weight of 572.89 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 17193875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).