2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide

C27H34N4O4S2 — CID 98387178

About 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide

2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide (PubChem CID 98387178) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide
• PubChem CID: 98387178
• Molecular Formula: C27H34N4O4S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide
• SMILES: C[C@H]1CCC[C@H](C)C1NC(=O)CN(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1
• InChI: InChI=1S/C27H34N4O4S2/c1-19-6-5-7-20(2)26(19)29-25(32)18-31(27-28-23-8-3-4-9-24(23)36-27)21-10-12-22(13-11-21)37(33,34)30-14-16-35-17-15-30/h3-4,8-13,19-20,26H,5-7,14-18H2,1-2H3,(H,29,32)/t19-,20-/m0/s1
• InChIKey: FXXXOUDEESIYON-PMACEKPBSA-N
• XLogP: 4.40
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide?

The IUPAC name of 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide (CID 98387178) is 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide.

What is the SMILES notation for 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide?

The canonical SMILES for 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide is C[C@H]1CCC[C@H](C)C1NC(=O)CN(c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2s1.

What is the InChIKey of 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide?

The InChIKey is FXXXOUDEESIYON-PMACEKPBSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-19-6-5-7-20(2)26(19)29-25(32)18-31(27-28-23-8-3-4-9-24(23)36-27)21-10-12-22(13-11-21)37(33,34)30-14-16-35-17-15-30/h3-4,8-13,19-20,26H,5-7,14-18H2,1-2H3,(H,29,32)/t19-,20-/m0/s1.

What are the key properties of 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide?

2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide has a molecular weight of 542.73 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylanilino]-N-[(2S,6S)-2,6-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 98387178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).