2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide

C18H18ClN5O3S3 — CID 24519279

About 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 24519279) has the molecular formula C18H18ClN5O3S3 and a molecular weight of 484.03 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
• PubChem CID: 24519279
• Molecular Formula: C18H18ClN5O3S3
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.03
• IUPAC Name: 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
• SMILES: Cc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1
• InChI: InChI=1S/C18H18ClN5O3S3/c1-10-14(19)4-3-5-15(10)22-17-23-24-18(29-17)28-11(2)16(25)21-12-6-8-13(9-7-12)30(20,26)27/h3-9,11H,1-2H3,(H,21,25)(H,22,23)(H2,20,26,27)
• InChIKey: NUBSRNGSGUBBQH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 127.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?

The IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide (CID 24519279) is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide.

What is the SMILES notation for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?

The canonical SMILES for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is Cc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1.

What is the InChIKey of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?

The InChIKey is NUBSRNGSGUBBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S3/c1-10-14(19)4-3-5-15(10)22-17-23-24-18(29-17)28-11(2)16(25)21-12-6-8-13(9-7-12)30(20,26)27/h3-9,11H,1-2H3,(H,21,25)(H,22,23)(H2,20,26,27).

What are the key properties of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide?

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 484.03 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 24519279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).