2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide

C23H25ClN4O5S2 — CID 175265652

About 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide

2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide (PubChem CID 175265652) has the molecular formula C23H25ClN4O5S2 and a molecular weight of 537.06 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
• PubChem CID: 175265652
• Molecular Formula: C23H25ClN4O5S2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.10
• IUPAC Name: 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide
• SMILES: [H]/N=C(/CCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1)C(CC)COC
• InChI: InChI=1S/C23H25ClN4O5S2/c1-3-14(13-33-2)18(25)10-11-35(31,32)15-8-9-19-20(12-15)34-23(26-19)28-22(30)27-21(29)16-6-4-5-7-17(16)24/h4-9,12,14,25H,3,10-11,13H2,1-2H3,(H2,26,27,28,29,30)/b25-18-
• InChIKey: NNSNVENYKRFNLL-BWAHOGKJSA-N
• XLogP: 4.77
• TPSA: 138.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

The IUPAC name of 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide (CID 175265652) is 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide.

What is the SMILES notation for 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

The canonical SMILES for 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide is [H]/N=C(/CCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1)C(CC)COC.

What is the InChIKey of 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

The InChIKey is NNSNVENYKRFNLL-BWAHOGKJSA-N. The full InChI is InChI=1S/C23H25ClN4O5S2/c1-3-14(13-33-2)18(25)10-11-35(31,32)15-8-9-19-20(12-15)34-23(26-19)28-22(30)27-21(29)16-6-4-5-7-17(16)24/h4-9,12,14,25H,3,10-11,13H2,1-2H3,(H2,26,27,28,29,30)/b25-18-.

What are the key properties of 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide?

2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide has a molecular weight of 537.06 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-imino-4-(methoxymethyl)hexyl]sulfonyl-1,3-benzothiazol-2-yl]carbamoyl]benzamide is sourced from PubChem (CID 175265652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).