N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide

C27H28ClN3O5S2 — CID 44949586

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949586) has the molecular formula C27H28ClN3O5S2 and a molecular weight of 574.12 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949586
• Molecular Formula: C27H28ClN3O5S2
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.12
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12
• InChI: InChI=1S/C27H28ClN3O5S2/c1-30(19-7-4-3-5-8-19)38(33,34)21-12-10-18(11-13-21)26(32)31(17-20-9-6-16-36-20)27-29-24-23(35-2)15-14-22(28)25(24)37-27/h6,9-16,19H,3-5,7-8,17H2,1-2H3
• InChIKey: NMVIMWMDIASMPN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide (CID 44949586) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide?

The InChIKey is NMVIMWMDIASMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S2/c1-30(19-7-4-3-5-8-19)38(33,34)21-12-10-18(11-13-21)26(32)31(17-20-9-6-16-36-20)27-29-24-23(35-2)15-14-22(28)25(24)37-27/h6,9-16,19H,3-5,7-8,17H2,1-2H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 574.12 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(methyl)sulfamoyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).