1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

C23H32N2O5S3 — CID 6551564

About 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide

1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 6551564) has the molecular formula C23H32N2O5S3 and a molecular weight of 512.72 g/mol. Its IUPAC name is 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

• Compound Name: 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
• PubChem CID: 6551564
• Molecular Formula: C23H32N2O5S3
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.15
• IUPAC Name: 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
• SMILES: CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C23H32N2O5S3/c1-24(19-7-3-2-4-8-19)32(26,27)22-11-13-23(14-12-22)33(28,29)25(17-20-9-5-15-30-20)18-21-10-6-16-31-21/h6,10-14,16,19-20H,2-5,7-9,15,17-18H2,1H3/t20-/m0/s1
• InChIKey: QEAVPXUKPKIVRZ-FQEVSTJZSA-N
• XLogP: 4.07
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

The IUPAC name of 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide (CID 6551564) is 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide.

What is the SMILES notation for 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

The canonical SMILES for 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1.

What is the InChIKey of 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

The InChIKey is QEAVPXUKPKIVRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O5S3/c1-24(19-7-3-2-4-8-19)32(26,27)22-11-13-23(14-12-22)33(28,29)25(17-20-9-5-15-30-20)18-21-10-6-16-31-21/h6,10-14,16,19-20H,2-5,7-9,15,17-18H2,1H3/t20-/m0/s1.

What are the key properties of 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide?

1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 512.72 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-cyclohexyl-1-N-methyl-4-N-[[(2S)-oxolan-2-yl]methyl]-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 6551564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).