4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide

C20H23N5O3S2 — CID 55507399

About 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide

4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide (PubChem CID 55507399) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
• PubChem CID: 55507399
• Molecular Formula: C20H23N5O3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.12
• IUPAC Name: 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide
• SMILES: CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3nncn3C)cc2)cc1
• InChI: InChI=1S/C20H23N5O3S2/c1-14(2)25(4)30(27,28)18-11-5-15(6-12-18)19(26)22-16-7-9-17(10-8-16)29-20-23-21-13-24(20)3/h5-14H,1-4H3,(H,22,26)
• InChIKey: AXSRAIQVPOJMTL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?

The IUPAC name of 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide (CID 55507399) is 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide.

What is the SMILES notation for 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?

The canonical SMILES for 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide is CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3nncn3C)cc2)cc1.

What is the InChIKey of 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?

The InChIKey is AXSRAIQVPOJMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-14(2)25(4)30(27,28)18-11-5-15(6-12-18)19(26)22-16-7-9-17(10-8-16)29-20-23-21-13-24(20)3/h5-14H,1-4H3,(H,22,26).

What are the key properties of 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide?

4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzamide is sourced from PubChem (CID 55507399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).