N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide

C29H38N2O5S2 — CID 68950184

About N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide (PubChem CID 68950184) has the molecular formula C29H38N2O5S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide
• PubChem CID: 68950184
• Molecular Formula: C29H38N2O5S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide
• SMILES: COc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)s2)c(OC)c1OC
• InChI: InChI=1S/C29H38N2O5S2/c1-20(18-21-10-6-5-7-11-21)30-19-22-12-8-9-13-24(22)31-38(32,33)27-17-16-26(37-27)23-14-15-25(34-2)29(36-4)28(23)35-3/h8-9,12-17,20-21,30-31H,5-7,10-11,18-19H2,1-4H3/t20-/m0/s1
• InChIKey: MCSMASHBCZBOEG-FQEVSTJZSA-N
• XLogP: 6.69
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide?

The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide (CID 68950184) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide?

The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide is COc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3CN[C@@H](C)CC3CCCCC3)s2)c(OC)c1OC.

What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide?

The InChIKey is MCSMASHBCZBOEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N2O5S2/c1-20(18-21-10-6-5-7-11-21)30-19-22-12-8-9-13-24(22)31-38(32,33)27-17-16-26(37-27)23-14-15-25(34-2)29(36-4)28(23)35-3/h8-9,12-17,20-21,30-31H,5-7,10-11,18-19H2,1-4H3/t20-/m0/s1.

What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide?

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide has a molecular weight of 558.77 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-5-(2,3,4-trimethoxyphenyl)thiophene-2-sulfonamide is sourced from PubChem (CID 68950184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).