4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide

C20H27N3O3S2 — CID 112760909

About 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide

4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 112760909) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
• PubChem CID: 112760909
• Molecular Formula: C20H27N3O3S2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.15
• IUPAC Name: 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
• SMILES: Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2nc3c(s2)CCCC3)cc1
• InChI: InChI=1S/C20H27N3O3S2/c1-13(2)12-17(23-28(25,26)15-10-8-14(3)9-11-15)19(24)22-20-21-16-6-4-5-7-18(16)27-20/h8-11,13,17,23H,4-7,12H2,1-3H3,(H,21,22,24)
• InChIKey: ASQGPEOQBOZJHI-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide?

The IUPAC name of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide (CID 112760909) is 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide.

What is the SMILES notation for 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide?

The canonical SMILES for 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2nc3c(s2)CCCC3)cc1.

What is the InChIKey of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide?

The InChIKey is ASQGPEOQBOZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-13(2)12-17(23-28(25,26)15-10-8-14(3)9-11-15)19(24)22-20-21-16-6-4-5-7-18(16)27-20/h8-11,13,17,23H,4-7,12H2,1-3H3,(H,21,22,24).

What are the key properties of 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide?

4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 421.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 112760909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).