1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C28H36N2O6S3 — CID 1168573

About 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1168573) has the molecular formula C28H36N2O6S3 and a molecular weight of 592.81 g/mol. Its IUPAC name is 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

• Compound Name: 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
• PubChem CID: 1168573
• Molecular Formula: C28H36N2O6S3
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.17
• IUPAC Name: 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
• SMILES: COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1OC
• InChI: InChI=1S/C28H36N2O6S3/c1-29(23-8-5-4-6-9-23)38(31,32)25-12-14-26(15-13-25)39(33,34)30(21-24-10-7-19-37-24)18-17-22-11-16-27(35-2)28(20-22)36-3/h7,10-16,19-20,23H,4-6,8-9,17-18,21H2,1-3H3
• InChIKey: WKNTUXJHZHYEIV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

The IUPAC name of 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 1168573) is 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

What is the SMILES notation for 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

The canonical SMILES for 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1OC.

What is the InChIKey of 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

The InChIKey is WKNTUXJHZHYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O6S3/c1-29(23-8-5-4-6-9-23)38(31,32)25-12-14-26(15-13-25)39(33,34)30(21-24-10-7-19-37-24)18-17-22-11-16-27(35-2)28(20-22)36-3/h7,10-16,19-20,23H,4-6,8-9,17-18,21H2,1-3H3.

What are the key properties of 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 592.81 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1168573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).