N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C29H37N3O4S3 — CID 68950844

About N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 68950844) has the molecular formula C29H37N3O4S3 and a molecular weight of 587.83 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 68950844
• Molecular Formula: C29H37N3O4S3
• Molecular Weight: 587.83 g/mol
• Exact Mass: 587.19
• IUPAC Name: N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN(S(=O)(=O)c1cccs1)C2
• InChI: InChI=1S/C29H37N3O4S3/c1-22(18-23-8-3-2-4-9-23)30-20-25-10-5-6-11-28(25)31-38(33,34)27-14-13-26-21-32(16-15-24(26)19-27)39(35,36)29-12-7-17-37-29/h5-7,10-14,17,19,22-23,30-31H,2-4,8-9,15-16,18,20-21H2,1H3/t22-/m0/s1
• InChIKey: UBVKWLARKDQDCI-QFIPXVFZSA-N
• XLogP: 5.74
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 68950844) is N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is C[C@@H](CC1CCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN(S(=O)(=O)c1cccs1)C2.

What is the InChIKey of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is UBVKWLARKDQDCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37N3O4S3/c1-22(18-23-8-3-2-4-9-23)30-20-25-10-5-6-11-28(25)31-38(33,34)27-14-13-26-21-32(16-15-24(26)19-27)39(35,36)29-12-7-17-37-29/h5-7,10-14,17,19,22-23,30-31H,2-4,8-9,15-16,18,20-21H2,1H3/t22-/m0/s1.

What are the key properties of N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 587.83 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 68950844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).