N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C22H25N3O3S2 — CID 20971965

About N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 20971965) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
• PubChem CID: 20971965
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
• SMILES: Cc1ccc(C)c(S(=O)(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1
• InChI: InChI=1S/C22H25N3O3S2/c1-14-8-9-15(2)20(12-14)30(27,28)25-17-10-11-19-18(13-17)23-22(29-19)24-21(26)16-6-4-3-5-7-16/h8-13,16,25H,3-7H2,1-2H3,(H,23,24,26)
• InChIKey: JOTKFABHRKQMNL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 20971965) is N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1.

What is the InChIKey of N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

The InChIKey is JOTKFABHRKQMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-8-9-15(2)20(12-14)30(27,28)25-17-10-11-19-18(13-17)23-22(29-19)24-21(26)16-6-4-3-5-7-16/h8-13,16,25H,3-7H2,1-2H3,(H,23,24,26).

What are the key properties of N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-dimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 20971965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).