4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C20H22BrN3O4S3 — CID 5322924

About 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 5322924) has the molecular formula C20H22BrN3O4S3 and a molecular weight of 544.52 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
• PubChem CID: 5322924
• Molecular Formula: C20H22BrN3O4S3
• Molecular Weight: 544.52 g/mol
• Exact Mass: 543.00
• IUPAC Name: 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
• SMILES: COc1ccc2nc(NC(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)sc2c1
• InChI: InChI=1S/C20H22BrN3O4S3/c1-28-14-6-7-15-16(10-14)29-20(23-15)24-19(25)13-4-2-12(3-5-13)11-22-31(26,27)18-9-8-17(21)30-18/h6-10,12-13,22H,2-5,11H2,1H3,(H,23,24,25)
• InChIKey: PRPNFMWHQDROBY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 5322924) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is COc1ccc2nc(NC(=O)C3CCC(CNS(=O)(=O)c4ccc(Br)s4)CC3)sc2c1.

What is the InChIKey of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

The InChIKey is PRPNFMWHQDROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S3/c1-28-14-6-7-15-16(10-14)29-20(23-15)24-19(25)13-4-2-12(3-5-13)11-22-31(26,27)18-9-8-17(21)30-18/h6-10,12-13,22H,2-5,11H2,1H3,(H,23,24,25).

What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 544.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5322924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).